"T Neuberger"
"F Van Goor"
"S Hadida"
"V Panchenko"
"D Cao"
"J Rader"
"A Singh"
"E Olson"
"LR Makings"
"JH Stack"
"A Hazlewood"
"R Tung"
"J Joubran"
"KS Straley"
"J González"
"M Miller"
"T Knapp"
"PD Grootenhuis"
"P Negulescu"
Below you will find all the structures identified in the publication. Be warned that this does not imply any activity.
n=7
ID: 1
InChIKey: TZBJGXHYKVUXJN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
biological descriptors:
CFTR relevance: CFTR corrector
Category:
Influence on CFTR function enhances CFTR function
Order of interaction unknown
subcellular compartment several
CID is
5280961
synonyms found at PubChem are:
genistein, 446-72-0, Prunetol, Genisteol, 4',5,7-Trihydroxyisoflavone, Genisterin, Sophoricol, 5,7,4'-Trihydroxyisoflavone, 5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one, Bonistein, Genestein, Differenol A, NPI 031L, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-, 5,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, C.I. 75610, SIPI 807-1, 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one, UNII-DH2M523P0H, NSC 36586, 4,5,7-Trihydroxyiso-flavone, Lactoferrin-genistein, CCRIS 7675, 4',5, 7-Trihydroxyisoflavone, 5,7-Dihydroxy-3-(4-hydroxyphenyl)-4-benzopyrone, NSC36586, CHEMBL44, EINECS 207-174-9, IN1327, BRN 0263823, PTI G4660 (Genistein), ISOFLAVONE, 4',5,7-TRIHYDROXY-, MLS000738127, DH2M523P0H, STO514, CHEBI:28088, PTI-G4660, SIPI-9764-I, TZBJGXHYKVUXJN-UHFFFAOYSA-N, 4′,5,7-Trihydroxyisoflavone, TNP00151, NSC-36586, GENISTEIN (ENDOCRINE DISRUPTER), GEN, NCGC00015479-09, DSSTox_CID_2308, G 6649, G10000, DSSTox_RID_76542, DSSTox_GSID_22308, ENDOCRINE DISRUPTOR (GENISTEIN) (SEE ALSO GENISTEIN (446-72-0)), CAS-446-72-0, SR-01000075498, HSDB 7475, PTI G4660, 3kgt, 3kgu, 4&prime, Genistein, 8, Genistein,(S), PTI-G 4660, Genistein (flavonoid), PubChem9852, Spectrum_000320, Tocris-1110, 1x7r, 2qa8, Genistein 85% HPLC, SpecPlus_000305, AC1NQXT4, Spectrum2_000638, Spectrum3_000678, Spectrum4_001543, Spectrum5_000106, Lopac-G-6649, 4',7-Trihydroxyisoflavone, D0L4FS, MolMap_000022, UPCMLD-DP096, 4,5,7-Trihydroxyisoflavone, 4,6,7-Trihydroxyisoflavone, Isoflavone,5,7-trihydroxy-, Lopac0_000520, Oprea1_224620, Oprea1_437815, SCHEMBL19166, BSPBio_002375, KBioGR_002006, KBioGR_002564, KBioSS_000800, KBioSS_002573, SPECTRUM210296, 5-18-04-00594 (Beilstein Handbook Reference), BIDD:ER0113, DivK1c_006401, Genistein, analytical standard, SPBio_000636, 4',5,7-Trihydroxy isoflavone, 4',5,7-trihydroxy-Isoflavone, GTPL2826, MEGxp0_000568, 4,5,7-Trihydroxy Iso-Flavone, DTXSID5022308, UPCMLD-DP096:001, ACon1_001065, BDBM19459, cid_5280961, KBio1_001345, KBio2_000800, KBio2_002564, KBio2_003368, KBio2_005132, KBio2_005936, KBio2_007700, KBio3_001595, KBio3_003042, AOB5073, CHEBI: 28088, cMAP_000086, MolPort-000-003-911, Bio1_000445, Bio1_000934, Bio1_001423, HMS2271K09, HMS3261H21, HMS3267K14, HMS3428M01, HMS3649B22, HMS3654D17, ACT05962, ALBB-015886, BCP07581, KS-00000MH8, Prunetol solution, 20 mM in DMSO, Tox21_110161, Tox21_201428, Tox21_300585, Tox21_500520, AC-472, BBL010484, CCG-38551, CG-009, Genistein solution, 20 mM in DMSO, LMPK12050218, MFCD00016952, s1342, SBB066115, STK801619, ZINC18825330, AKOS001590147, Tox21_110161_1, CS-1534, DB01645, KS-5128, LP00520, LS-1266, MCULE-4857649752, RL03694, RP29616, SMP1_000133, Genistein; 4',5,7-Trihydroxyisoflavone, NCGC00015479-01, NCGC00015479-02, NCGC00015479-04, NCGC00015479-05, NCGC00015479-06, NCGC00015479-07, NCGC00015479-08, NCGC00015479-10, NCGC00015479-11, NCGC00015479-12, NCGC00015479-13, NCGC00015479-14, NCGC00015479-15, NCGC00015479-16, NCGC00015479-17, NCGC00015479-18, NCGC00015479-19, NCGC00015479-20, NCGC00025005-01, NCGC00025005-02, NCGC00025005-03, NCGC00025005-04, NCGC00025005-05, NCGC00025005-06, NCGC00025005-07, NCGC00169711-01, NCGC00169711-02, NCGC00254275-01, NCGC00258979-01, NCGC00261205-01, 690224-00-1, AJ-70669, AN-15821, BC200563, HY-14596, KB-52241, NCI60_003369, SC-04581, SMR000112580, ST056352, AB1004490, EU-0100520, FT-0603395, G0272, N1861, Genistein, disposable screening library format, 46G720, C06563, G-2535, Genistein, synthetic, >=98% (HPLC), powder, J10015, K00046, S-7751, US8552057, 2, AB00052696_09, AB00052696_12, A826657, Genistein, primary pharmaceutical reference standard, I06-0431, Q-100484, SR-01000075498-1, SR-01000075498-3, SR-01000075498-6, 3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one, 4 inverted exclamation marka,5,7-Trihydroxyisoflavone, BRD-K43797669-001-02-3, BRD-K43797669-001-03-1, BRD-K43797669-001-10-6, Genistein, from Glycine max (soybean), ~98% (HPLC), SR-01000075498-10, 5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one, F0001-2388, 4H-1-Benzopyran-4-one,7-dihydroxy-3-(4-hydroxyphenyl)-, UNII-71B37NR06D component TZBJGXHYKVUXJN-UHFFFAOYSA-N, Genistein, United States Pharmacopeia (USP) Reference Standard, Genistein, Pharmaceutical Secondary Standard; Certified Reference Material, 4 inverted exclamation marka,5,7-Trihydroxyisoflavone; 5,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
ID: 19
InChIKey: RFDOKDAIYRJYJJ-UHFFFAOYSA-N
SMILES: CC1=CC(=C2C=C(NN2)C3=CC=CC=C3)C(=O)C=C1
biological descriptors:
CFTR relevance: CFTR modulators
Category:
Influence on CFTR function enhances CFTR function
Order of interaction binds to CFTR
subcellular compartment Apical membrane & subapical compartment
CID is
6742696
synonyms found at PubChem are:
VRT-532, VRT532, VRT 532, 4-Methyl-2-(5-phenyl-1H-pyrazol-3-yl)phenol, Cambridge id 5478102, AC1OA052, GTPL4341, CTK8I5138, ZINC4576484, 4-methyl-6-(5-phenyl-1,2-dihydropyrazol-3-ylidene)cyclohexa-2,4-dien-1-one
ID: 2
InChIKey: VFLDPWHFBUODDF-FCXRPNKRSA-N
SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
biological descriptors:
CFTR relevance: CFTR corrector
Category:
Influence on CFTR function likely enhances CFTR function
Order of interaction unknown
subcellular compartment ER & Golgi (Translation, quality control, trafficking, PTM)
CID is
969516
synonyms found at PubChem are:
curcumin, 458-37-7, Diferuloylmethane, Natural yellow 3, Turmeric yellow, Curcuma, Turmeric, Kacha haldi, Gelbwurz, Indian saffron, Curcumin I, Souchet, Haidr, Halad, Haldar, Halud, Merita earth, Terra Merita, Yellow Ginger, Yellow Root, Safran d'Inde, Yo-Kin, Golden seal, Orange Root, C.I. Natural Yellow 3, Curcumine, Hydrastis, Indian turmeric, Yellow puccoon, Curcuma oil, Diferaloylmethane, Turmeric extract, Oils, curcuma, Kurkumin [Czech], (1E,6E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione, Tumeric yellow, Turmeric oil, Oil of turmeric, CI Natural Yellow 3, Turmeric oleoresin, Curcuma longa oils, Zlut prirodni 3 [Czech], Cucurmin, Kurkumin, C.I. 75300, Tumeric oleoresin, Zlut prirodni 3, Turmeric root oil, Turmeric, oleoresin, Curcuma oil (Curcuma longa), curouma, E 100, Curcurmin, Diferulylmethane, kachs haldi, safra d'inde, Turmeric oil (Curcuma longa L.), Curcuma longa l. root oil, 1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione, NSC32982, UNII-IT942ZTH98, NSC 32982, Tu rmeric root oil, Turmeric (>98% curcurmin), 98% curcurmin), FEMA No. 3085, FEMA No. 3086, CCRIS 3257, CCRIS 5804, CHEBI:3962, 1,7-Bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione, MLS000069631, Turmeric oleoresin (79%-85% curcumin), Curcuma longa l. oil, HSDB 4334, Turmeric root oleoresin, 1,5-Di(vanillyliden)acetylaceton, NCI-C61325, C21H20O6, 1,5-Divanillyliden-2,4-pentandion, EINECS 207-280-5, Turmeric extract (Curcuma longa L.), 8024-37-1, 1,9-Bis(4-hydroxy-3-methoxyphenyl)-2,7-nonadiene-4,6-dione, CHEMBL140, Curcuma longa l. oleoresin, NSC 687842, BRN 2306965, 1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, (E,E)-, CI 75300, SMR000058237, 1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, (1E,6E)-, IT942ZTH98, Curcuma longa l. root oleoresin, VFLDPWHFBUODDF-FCXRPNKRSA-N, (E,E)-1,7-bis(4-Hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione, NSC-32982, NSC687842, NCGC00017159-05, DSSTox_CID_1421, (1E,6E)-1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,6-diene-3,5-dione, (1E,6E)-1,7-bis[4-hydroxy-3-(methyloxy)phenyl]hepta-1,6-diene-3,5-dione, DSSTox_RID_78861, DSSTox_GSID_31077, CU-01000001305-2, CURCUMIN (SEE ALSO TUMERIC, OLEORESIN (10105-J)), 2,7-Nonadiene-4,6-dione, 1,9-bis(4-hydroxy-3-methoxyphenyl)-, Oils, galangal, PREVENTION 4 (CURCUMIN) (SEE ALSO TUMERIC, OLEORESIN (10105-J)), TURMERIC, OLEORESIN (CURCUMIN) (SEE ALSO CURCURMIN (458-37-7)), Yellow, Turmeric, 91884-86-5, CAS-458-37-7, 1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, (1E,6E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione, SR-01000000149, diferuloylmethan, E 100 (Dye), Haldar, Souchet, Natural Yellow3, Curcumin,(S), Curcumin (Natural), trans,trans-Curcumin, Opera_ID_1627, D07SDQ, D0H8LC, AC1LJ6T6, SCHEMBL8440, SCHEMBL8441, Curcumin, analytical standard, 4-08-00-03697 (Beilstein Handbook Reference), MLS001148449, BIDD:ER0479, turmeric root oil CO2 extract, AC1Q46A0, cid_969516, GTPL7000, turmeric root oil hydrodistilled, DTXSID8031077, SCHEMBL13521974, BDBM29532, cid_5281767, BIC8500, cMAP_000052, MolPort-001-763-682, HMS2233K04, HMS3649K06, ZINC899824, BB_NC-01422, BCP04695, HY-N0005, ZX-AT003872, Tox21_110803, Tox21_111505, Tox21_201116, BBL027711, BDBM50067040, BDBM50140172, BG0601, CC0179, CCG-36020, CCG-36107, GP8291, LS-125, MFCD00008365, SBB006495, STL371943, AKOS001305497, BCP9000557, CS-1490, curcuma longa l. root oil CO2 extract, DB11672, LS-2189, NSC-687842, OR24598, RTR-032605, curcuma longa l. root oil hydrodistilled, NCGC00017159-04, NCGC00017159-06, NCGC00017159-07, NCGC00017159-09, NCGC00017159-10, NCGC00017159-11, NCGC00017159-12, NCGC00023332-03, NCGC00023332-04, NCGC00023332-05, NCGC00258668-01, AC-24238, AN-23454, BC678109, M212, SC-17381, ST055629, BCP0726000035, DB-002681, KB-251224, TR-032605, WLN: 1OR BQ E1U1V1V1U1R DQ CO1, N1839, 1,3-Di(3-methoxy-4-hydroxystyryl)propanedial, 1790-EP2305629A1, 1790-EP2308861A1, J10108, K00009, W-5038, Curcumin, from Curcuma longa (Turmeric), powder, 458C377, Curcumin, primary pharmaceutical reference standard, 1,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, I06-0010, I06-2497, SR-01000000149-2, SR-01000000149-5, BRD-K07572174-001-02-2, BRD-K07572174-001-19-6, BRD-K07572174-001-22-0, I14-19358, Curcumin, >=94% (curcuminoid content), >=80% (Curcumin), 1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadien-3,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)1,6-heptadiene-3,5-dione, 1,7-DI(4-HYDROXY-3-METHOXYPHENYL)HEPTA-1,6-DIENE-3, Curcumin, matrix substance for MALDI-MS, >=99.5% (HPLC), Curcumin, United States Pharmacopeia (USP) Reference Standard, 1,7-Bis-(4-hydroxy-3-methoxy-phenyl)-hepta-1,6-diene-3,5-dione, 1,7-bis-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione, ((E,E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione), (1E,6E)-1,7-bis(3-methoxy-4-oxidanyl-phenyl)hepta-1,6-diene-3,5-dione, (1E,6E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione #, (1E,6E)-1,7-Bis-(4-hydroxy-3-methoxy-phenyl)-hepta-1,6-diene-3,5-dione, (1Z,6E)-1,7-Bis-(4-hydroxy-3-methoxy-phenyl)-hepta-1,6-diene-3,5-dione, 1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione, (E,E)-, 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,4,6-heptatrien-3-one, 5-Hydroxy-1,7-bis-(4-hydroxy-3-methoxy-phenyl)-hepta-1,4,6-trien-3-one, Curcumin; 1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione, (1E,4Z,6E)-5-Hydroxy-1,7-bis-(4-hydroxy-3-methoxy-phenyl)-hepta-1,4,6-trien-3-one, 15845-47-3, 33171-04-9, 73729-23-4, 79257-48-0, Curcumin solution, ~0.1 % (w/v) (in ethanol with 2M HCl (99:1 v/v)), for TLC derivatization
ID: 10
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-M
SMILES: C1=CC=C(C=C1)CCCC(=O)[O-]
biological descriptors:
CFTR relevance: little or no effect
Category:
Influence on CFTR function likely enhances CFTR function
Order of interaction unknown
subcellular compartment unknown
CID is
22053264
synonyms found at PubChem are:
4-phenylbutanoate, 4-Phenylbutyric acid anion, BDBM36184, CHEBI:75317, OBKXEAXTFZPCHS-UHFFFAOYSA-M, AKOS024437455, CJ-00370, ZB001717, J3.540.463E, AB01275463-01, AB01275463_02, A812651
ID: 1610
InChIKey: OMKDCTIYUUPVEG-UHFFFAOYSA-N
SMILES: C1C(N(CC2=CC=CC=C21)C(=O)C3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)NC5=CC=C(C=C5)Cl
biological descriptors:
CFTR relevance: CFTR corrector
Category:
Influence on CFTR function enhances CFTR function
Order of interaction unknown
subcellular compartment unknown
CID is
44399794
synonyms found at PubChem are:
CHEMBL190630, BDBM50164983, 2-(3-Phenoxy-benzoyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid (4-chloro-phenyl)-amide
ID: 3
InChIKey: FJNFVCAHHFNREI-UHFFFAOYSA-N
SMILES: CC(C1=NC2=CC=CC=C2C(=N1)OC3CCCCC3)N4CCN(CC4)S(=O)(=O)C5=CC=C(C=C5)OC
biological descriptors:
CFTR relevance: CFTR corrector
Category:
Influence on CFTR function enhances CFTR function
Order of interaction indirect
subcellular compartment Apical membrane & subapical compartment
CID is
11957831
synonyms found at PubChem are:
815592-21-3, 4-(cyclohexyloxy)-2-(1-(4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl)ethyl)quinazoline, CFcor-325, VRT-325, 4-(Cyclohexyloxy)-2-(1-(4-(4-methoxyphenylsulfonyl)piperazin-1-yl)ethyl)quinazoline, 4-(cyclohexyloxy)-2-(1-{4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl}ethyl)quinazoline, ACMC-20p1e2, GTPL4340, SCHEMBL3822809, VRT325, CHEMBL1257047, CTK9A5799, DTXSID00474707, VRT 325, MolPort-006-415-015, KS-000000GF, AKOS030228615, 4-cyclohexyloxy-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline, KB-01359, KB-34900, A1-01884, 4-(Cyclohexyloxy)-2-(1-(4-((4-methoxyphenyl)sulfonyl)piperazin-1-yl)ethyl)quinazoline, 4-(cyclohexyloxy)-2-(1-{4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl}ethyl)quinazoline
ID: 875
InChIKey: HRICZKVMTVXKFQ-UHFFFAOYSA-N
SMILES: CCCN1C(=O)C2=CC=CC=C2N=C1C(C)N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)Br
biological descriptors:
CFTR relevance: CFTR corrector
Category:
Influence on CFTR function enhances CFTR function
Order of interaction unknown
subcellular compartment unknown
CID is
11957830
synonyms found at PubChem are:
SCHEMBL3824460, HRICZKVMTVXKFQ-UHFFFAOYSA-N, 2-{1-[4-(4-Bromo-benzenesulfonyl)-piperazin-1-yl]-ethyl}-3-propyl-3H-quinazolin-4-one
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