lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(Cl)c(F)cc1-c1ccn[nH]1
InChIKey: SIIBXPCDAQCURV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476.9, ALogP 4.19, HBA 8, HBD 2, PSA 133.65, QED 0.43
Compound (SMILES): COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: RVPIQONYXJWUJE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 50780 nM (pChEMBL 4.289999961853027)
Descriptors: MW 494.96, ALogP 5, HBA 6, HBD 0, PSA 89.18, QED 0.36
Compound (SMILES): CCCCc1nnn(-c2cccc(C)n2)c1-c1ccc2nccnc2c1
InChIKey: VCJRLEFWWLYGEL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 in presence of 1 microM ATP
Measurement: IC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 344.42, ALogP 3.92, HBA 6, HBD 0, PSA 69.38, QED 0.55
Compound (SMILES): Cc1cccc(-n2nnc(CCC(C)C)c2-c2ccc3nccnc3c2)n1
InChIKey: PAXZFQGPAKOPRA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 in presence of 1 microM ATP
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 358.45, ALogP 4.17, HBA 6, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): Cc1cccc(-n2nnc(CCCCO)c2-c2ccc3nccnc3c2)n1
InChIKey: ZRNCKGONRSWEPN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 in presence of 1 microM ATP
Measurement: IC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 360.42, ALogP 2.9, HBA 7, HBD 1, PSA 89.61, QED 0.53
Compound (SMILES): COc1ccccc1-c1nnn(-c2cccc(C)n2)c1-c1ccc2nccnc2c1
InChIKey: KEKZJFZHVGOBKP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 in presence of 1 microM ATP
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 394.44, ALogP 4.26, HBA 7, HBD 0, PSA 78.61, QED 0.45
Compound (SMILES): O=C(O)c1cn2ccccc2n1
InChIKey: WQLJLPDGSLZYEP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity to COX2 (unknown origin)
Measurement: Kd = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 162.15, ALogP 1.03, HBA 3, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): O=C(O)c1cc2c([nH]1)CCCC2
InChIKey: NYZDHGPFNPXPCM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-serine as substrate by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 165.19, ALogP 1.59, HBA 1, HBD 2, PSA 53.09, QED 0.66
Compound (SMILES): O=C(O)c1cc2c(s1)CCC2
InChIKey: XSFUFVBXPLWNBK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-serine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 9920 nM (pChEMBL 5)
Descriptors: MW 168.22, ALogP 1.94, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): Cc1ccccc1-c1nnc(O)o1
InChIKey: HNMIXYJTZWBBCA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 176.17, ALogP 1.75, HBA 4, HBD 1, PSA 59.15, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2CO)cc1
InChIKey: XCDUUGYZODDUMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 415.45, ALogP 0.26, HBA 7, HBD 3, PSA 169.7, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIKey: HUYYFHGIHVULSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 236.27, ALogP -1.02, HBA 4, HBD 2, PSA 120.32, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: ZJLNEJARVJZSHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 242.08, ALogP 1.35, HBA 3, HBD 2, PSA 80.39, QED 0.78
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc2ccccc2c1
InChIKey: RGUNUECSTMHJBW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 365.89, ALogP 4.89, HBA 2, HBD 1, PSA 41.62, QED 0.66
Compound (SMILES): NC(=S)N1N=C(c2ccc(Br)cc2)CC1c1ccc2ccccc2c1
InChIKey: HADVGAWGEIOCTD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.34, ALogP 5, HBA 2, HBD 1, PSA 41.62, QED 0.61
Compound (SMILES): COc1ccc(C2=NN(C(N)=S)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: YYRLRYVLVLGRLU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 361.47, ALogP 4.24, HBA 3, HBD 1, PSA 50.85, QED 0.71
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: QAEQSYBSVNAKON-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P21860
Assay: Inhibition of human recombinant HER-3 cytoplasmic domain (665 to 1339) autophosphorylation after 1 hr
Measurement: IC50 = 63200 nM (pChEMBL 4.199999809265137)
Descriptors: MW 345.47, ALogP 4.54, HBA 2, HBD 1, PSA 41.62, QED 0.69
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cncc5nccn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: QAZSOKNYSVTMPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 537.55, ALogP 3.27, HBA 8, HBD 2, PSA 95.62, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2nccn12
InChIKey: VSJSIOZQNZPUAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5cnccn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: WCWDBZHYAHZGNZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 537.55, ALogP 3.27, HBA 8, HBD 2, PSA 95.62, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5cccnn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: KZYSNMDDKMTSHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 537.55, ALogP 3.27, HBA 8, HBD 2, PSA 95.62, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cn3ccnc3)c(C(F)(F)F)c2)cc1C#Cc1ncc(Nc2ccccc2)cn1
InChIKey: ZJKZZFVTJGIADM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of Abl2 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 552.56, ALogP 6.44, HBA 6, HBD 2, PSA 84.73, QED 0.24
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5ccccn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: OZLFFPLKFGJQDT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of Abl2 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 536.56, ALogP 3.88, HBA 7, HBD 2, PSA 82.73, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cccnc4)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: NWKLIKWHLFEAFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of Abl2 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 497.53, ALogP 3.63, HBA 6, HBD 2, PSA 78.32, QED 0.54
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4ccc(N)nc4)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: SWWHQLAUNHTMIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of Abl2 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 512.54, ALogP 3.21, HBA 7, HBD 3, PSA 104.34, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: SQJDLYFEJSIHPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of Abl2 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: NYKXOFIGGDPRIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of Abl2 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 561.61, ALogP 4.42, HBA 6, HBD 2, PSA 73.11, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cn3ccnc3)c(C(F)(F)F)c2)cc1C#Cc1cncnc1
InChIKey: FRSWPGKMMGVEGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of Abl2 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.45, ALogP 4.7, HBA 5, HBD 1, PSA 72.7, QED 0.45
Compound (SMILES): CNCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@]1(C)CCC/C=C/CCC[C@@](C)(C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O)[C@@H](C)O
InChIKey: KUXHDYOSWPUVOX-LUGTZLNTSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of euporium-galanin from human GalR2 after 1.5 hrs by DELFIA assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1940.37
Compound (SMILES): CNCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O)[C@@H](C)O
InChIKey: YNKZSERNMFMKEM-SYMLQIECSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of euporium-galanin from human GalR2 after 1.5 hrs by DELFIA assay
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 2124.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N(C(=O)CCCCCN)C(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: IORNBLZKYNHSKE-OLDQNANASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed inj CHOK1 cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins by luminescence assay
Measurement: EC50 = 402.8 nM (pChEMBL 6.389999866485596)
Descriptors: MW 2656.23
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(CN2CCC2)c(F)c1
InChIKey: QQQXYOBBRGBGMS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 29998.53 nM (pChEMBL 4.519999980926514)
Descriptors: MW 456.47, ALogP 4.03, HBA 6, HBD 1, PSA 95.32, QED 0.58
Compound (SMILES): Cc1nc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cs1
InChIKey: UYFNBDHRBIPFTE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 29998.53 nM (pChEMBL 4.519999980926514)
Descriptors: MW 466.52, ALogP 5.12, HBA 7, HBD 1, PSA 104.97, QED 0.42
Compound (SMILES): COc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)ccc1-n1cnc(C)c1
InChIKey: FNKBAKULDJHYCB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 29998.53 nM (pChEMBL 4.519999980926514)
Descriptors: MW 479.49, ALogP 4.19, HBA 8, HBD 1, PSA 119.13, QED 0.42
Compound (SMILES): Cc1cccc(-c2cccc(OC(F)(F)F)c2)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: IPRSHFVGYCFKKS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 532.53, ALogP 5.88, HBA 8, HBD 1, PSA 114.2, QED 0.32
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cn2)cc1C#N
InChIKey: DUCBQAJWGOFSHY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 31002.73 nM (pChEMBL 4.510000228881836)
Descriptors: MW 533.92, ALogP 5.62, HBA 7, HBD 1, PSA 109.9, QED 0.34
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(-c3cocn3)cc2)c(F)c1
InChIKey: VQVIUVJIYBPEPE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 32322.13 nM (pChEMBL 4.489999771118164)
Descriptors: MW 417.44, ALogP 4.53, HBA 7, HBD 1, PSA 94.32, QED 0.5
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc[nH]n2)cc1F
InChIKey: NLVLHKSHGBCAHX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 32991.34 nM (pChEMBL 4.480000019073486)
Descriptors: MW 441.47, ALogP 4.14, HBA 7, HBD 2, PSA 120.76, QED 0.46
Compound (SMILES): Cc1snnc1NS(=O)(=O)c1ccc(Oc2ccccc2-c2ccccc2)c(C#N)c1
InChIKey: CXUCZPTUPGQJKH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 33736.5 nM (pChEMBL 4.46999979019165)
Descriptors: MW 448.53, ALogP 4.98, HBA 7, HBD 1, PSA 104.97, QED 0.45
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cn3)cc2C#N)cc1
InChIKey: CRHXWMSKZWTNSL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 34001.65 nM (pChEMBL 4.46999979019165)
Descriptors: MW 581.5, ALogP 6.47, HBA 7, HBD 1, PSA 109.9, QED 0.25
Compound (SMILES): CCc1ccc(-c2ncccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1
InChIKey: FVVDDVAOKJKBHC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 35917 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.54, ALogP 4.63, HBA 8, HBD 1, PSA 117.86, QED 0.42
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cnc(Cl)nc2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: XUVYIYBUDVGYSR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 35999.79 nM (pChEMBL 4.440000057220459)
Descriptors: MW 462.92, ALogP 5.26, HBA 6, HBD 1, PSA 104.97, QED 0.39
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(C#N)cn2)cc1C#N
InChIKey: ZXNVJNJWJOEWRX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 35999.79 nM (pChEMBL 4.440000057220459)
Descriptors: MW 490.93, ALogP 4.47, HBA 8, HBD 1, PSA 133.69, QED 0.42
Compound (SMILES): CN1C(=O)CCC1c1ccccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: OXPSUKWNIYAZBL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 36082.78 nM (pChEMBL 4.440000057220459)
Descriptors: MW 455.52, ALogP 3.3, HBA 8, HBD 1, PSA 125.28, QED 0.6
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cc(C2CC2)nn1CC(F)(F)F
InChIKey: HPEVLZBOEYMGLK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 36846.82 nM (pChEMBL 4.429999828338623)
Descriptors: MW 469.47, ALogP 4.24, HBA 8, HBD 1, PSA 109.9, QED 0.55
Compound (SMILES): O=C(c1cccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)c1)N1CCC1
InChIKey: ZZOLQAWNPLBNFD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 579.46, ALogP 6.09, HBA 7, HBD 1, PSA 101.49, QED 0.28
Compound (SMILES): CC(C)N1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1
InChIKey: ZCYBDVYHGHYXRA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 555.09, ALogP 5.39, HBA 9, HBD 1, PSA 113.14, QED 0.31
Compound (SMILES): O=S1(=O)CCC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIKey: RMROSNPTSRGODX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 588.04, ALogP 4.29, HBA 10, HBD 1, PSA 133.14, QED 0.34
Compound (SMILES): Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: VQMMBXOYACYXKB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 482.37, ALogP 5.02, HBA 7, HBD 3, PSA 122.99, QED 0.35
Compound (SMILES): Nc1cccc(-c2cc(C(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)n1
InChIKey: KGVRXHWHNAYBSU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 529.47, ALogP 5.07, HBA 8, HBD 2, PSA 120.09, QED 0.33
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1ccn[nH]1
InChIKey: AMJSSEGNGBTTSH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 457.92, ALogP 4.65, HBA 7, HBD 2, PSA 120.76, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnnc1
InChIKey: KPKUFQPBLZBJTB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 470.92, ALogP 4.11, HBA 9, HBD 1, PSA 130.75, QED 0.44
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2cc(F)c(OC(F)(F)F)cc2-c2ccnnc2)cc1F
InChIKey: CUWMMPJNTOAAJJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 565.89, ALogP 5.42, HBA 9, HBD 1, PSA 116.19, QED 0.3
Compound (SMILES): CCc1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c(-c2ccnn2C)c1
InChIKey: YGEXMJRKFHWIGC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 465.56, ALogP 4.57, HBA 8, HBD 1, PSA 109.9, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1
InChIKey: UITUAODGHOAAED-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 491.48, ALogP 5.02, HBA 7, HBD 2, PSA 120.76, QED 0.39
Compound (SMILES): Cn1nccc1-c1cc(Br)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: PRPIINSRDSEJGY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 516.4, ALogP 4.77, HBA 8, HBD 1, PSA 109.9, QED 0.4
Compound (SMILES): CN1CC(n2nccc2-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1
InChIKey: WALRMCVOWIAQSY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 538, ALogP 5.02, HBA 8, HBD 1, PSA 89.35, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(Cl)cc2C2CCNCC2)c(Cl)c1
InChIKey: CBWYQUOPOCDODX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.42, ALogP 4.91, HBA 7, HBD 2, PSA 93.21, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccn[nH]2)cc1F
InChIKey: ZDMIXRJFQZEXBL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.88, ALogP 4.45, HBA 7, HBD 2, PSA 109.86, QED 0.43
Compound (SMILES): O=C(c1cccc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ccncn3)cc2Cl)c1)N1CCC1
InChIKey: OFVUEIHMTGCCEW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 555.44, ALogP 5.89, HBA 6, HBD 1, PSA 101.49, QED 0.31
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2cnco2)cc1F
InChIKey: UFINGOPGNSBQOP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 470.87, ALogP 4.72, HBA 8, HBD 1, PSA 107.21, QED 0.43
Compound (SMILES): Cn1nccc1-c1cc(I)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: SWCHISRGNZLIFN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 563.4, ALogP 4.61, HBA 8, HBD 1, PSA 109.9, QED 0.34
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1
InChIKey: BBBMEBSYGLNEGJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 492.46, ALogP 4.41, HBA 8, HBD 2, PSA 133.65, QED 0.41
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: AJTDSGHPVNNWEQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 505.5, ALogP 5.03, HBA 8, HBD 1, PSA 109.9, QED 0.39
Compound (SMILES): COCCn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: JPOIIMDJSRDVOR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 516.99, ALogP 4.17, HBA 10, HBD 1, PSA 132.02, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(Cl)cc2-c2cn[nH]c2)c(F)c1
InChIKey: AYQHMWPDIXXHIK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 451.89, ALogP 4.31, HBA 7, HBD 2, PSA 109.86, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C1CC1
InChIKey: OWTZHCLRAPZGEA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 498.98, ALogP 4.85, HBA 9, HBD 1, PSA 122.79, QED 0.39
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(Cl)c(Cl)cc1-c1ccnnc1
InChIKey: LFSHIPHQZQGREW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 505.37, ALogP 4.77, HBA 9, HBD 1, PSA 130.75, QED 0.4
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N)c1
InChIKey: GGHBVUAXMMWOPA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.95, ALogP 4.3, HBA 9, HBD 2, PSA 143.88, QED 0.41
Compound (SMILES): Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: ZYSCOUXLBXGGIM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 500.36, ALogP 5.15, HBA 7, HBD 3, PSA 122.99, QED 0.34
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1C1CCOCC1
InChIKey: ABFCKPJNUHNMNC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 510.52, ALogP 4.92, HBA 8, HBD 1, PSA 114.2, QED 0.5
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1
InChIKey: XPZRWGQUAVWXIG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 8.999 nM (pChEMBL 8.050000190734863)
Descriptors: MW 457.92, ALogP 4.65, HBA 7, HBD 2, PSA 120.76, QED 0.43
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(Cl)cc2-c2cn[nH]c2)cc1F
InChIKey: TWNQGFDTSJODQN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 486.34, ALogP 4.97, HBA 7, HBD 2, PSA 109.86, QED 0.4
Compound (SMILES): N#Cc1ccc(Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)c(-c2ccn[nH]2)c1
InChIKey: HTMIYXBPPHIKEG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 9.399 nM (pChEMBL 8.029999732971191)
Descriptors: MW 476.9, ALogP 4.19, HBA 8, HBD 2, PSA 133.65, QED 0.43
Compound (SMILES): Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1F
InChIKey: XRRLVUUVYLHKFQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 9.601 nM (pChEMBL 8.020000457763672)
Descriptors: MW 518.35, ALogP 5.29, HBA 7, HBD 3, PSA 122.99, QED 0.32
Compound (SMILES): CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2F)C1
InChIKey: FUEMKENJKYZACX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 9.701 nM (pChEMBL 8.010000228881836)
Descriptors: MW 552.03, ALogP 5.41, HBA 8, HBD 1, PSA 89.35, QED 0.31
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1
InChIKey: XURGDBWYPRLMBT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 9.799 nM (pChEMBL 8.010000228881836)
Descriptors: MW 504.48, ALogP 4.48, HBA 9, HBD 1, PSA 130.75, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1ccnn1C1CNC1
InChIKey: JICWUKLPSDHFKP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 9.899 nM (pChEMBL 8)
Descriptors: MW 562.56, ALogP 4.51, HBA 10, HBD 2, PSA 131.16, QED 0.32
Compound (SMILES): CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1
InChIKey: QGDYQAMRNMISJB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 9.899 nM (pChEMBL 8)
Descriptors: MW 554.46, ALogP 5.53, HBA 8, HBD 1, PSA 89.35, QED 0.32
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(F)cc1-c1cccc(N)n1
InChIKey: KFXNUDOUKHEVNT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 501.95, ALogP 5.04, HBA 8, HBD 2, PSA 130.99, QED 0.38
Compound (SMILES): Nc1cc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cccnn3)cc2Cl)ccn1
InChIKey: KUDBVUBPVAGVSQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 488.36, ALogP 5.02, HBA 7, HBD 2, PSA 120.09, QED 0.39
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: YMDYEZDQWPWAFN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.95, ALogP 4.66, HBA 8, HBD 1, PSA 109.9, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2C2=CCNCC2)cc1F
InChIKey: NOPAZNSWHUGMPN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 518.49, ALogP 4.8, HBA 7, HBD 2, PSA 93.21, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ncc(Cl)s1)c1cc(Cl)c(Oc2ccc(Cl)cc2C2CNC2)cc1F
InChIKey: PEIVKJGXAMQHJS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 508.81, ALogP 5.52, HBA 6, HBD 2, PSA 80.32, QED 0.46
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2ccnn2C2CNC2)cc1F
InChIKey: BOBKGTBJONUQKW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 557.53, ALogP 5.04, HBA 8, HBD 2, PSA 98.14, QED 0.31
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2cc(F)c(C(F)(F)F)cc2-c2ccnnc2)cc1F
InChIKey: OKAQDQDYPRSCJD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 549.89, ALogP 5.54, HBA 8, HBD 1, PSA 106.96, QED 0.31
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C(F)(F)F)c(F)cc1-c1ccnnc1
InChIKey: QICOTWYFLOKZMJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.47, ALogP 4.62, HBA 9, HBD 1, PSA 130.75, QED 0.36
Compound (SMILES): Cn1nccc1-c1ccc(I)cc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: NMVDGDYJHHYDCQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 563.4, ALogP 4.61, HBA 8, HBD 1, PSA 109.9, QED 0.34
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(I)cc1-c1ccn[nH]1
InChIKey: KEFJCAWLFDABBL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 550.36, ALogP 4, HBA 8, HBD 2, PSA 133.65, QED 0.35
Compound (SMILES): Cn1nccc1-c1ccc(I)cc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: LGDHWTVYAYPDTG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 564.39, ALogP 4.01, HBA 9, HBD 1, PSA 122.79, QED 0.35
Compound (SMILES): Nc1ncccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl
InChIKey: HROGRDVSUSJOSC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 512.38, ALogP 5.22, HBA 8, HBD 2, PSA 120.09, QED 0.36
Compound (SMILES): Nc1cc(-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)ccn1
InChIKey: GKTIKORAIATFBH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 479.46, ALogP 4.19, HBA 8, HBD 2, PSA 120.09, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1cn[nH]c1
InChIKey: FOCVKVDDEFPIMQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 507.48, ALogP 4.9, HBA 8, HBD 2, PSA 129.99, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(F)cc2-c2cn[nH]c2)cc1F
InChIKey: RHJAMSNUANCABF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.43, ALogP 3.94, HBA 7, HBD 2, PSA 109.86, QED 0.46
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1N
InChIKey: DQMMXAIHRCDFHS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.93, ALogP 3.63, HBA 9, HBD 3, PSA 159.67, QED 0.38
Compound (SMILES): Cc1cccc(-n2nnc(Cc3ccccc3)c2-c2ccc3nccnc3c2)n1
InChIKey: JJGZCRIGMWAVIF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 in presence of 1 microM ATP
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 378.44, ALogP 4.17, HBA 6, HBD 0, PSA 69.38, QED 0.47
Compound (SMILES): CC(C)CCN1Cc2ccccc2N[C@@H](CC(C)C)C1=O
InChIKey: DLXJXPPNQSXJJF-KRWDZBQOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human recombinant GAL4N-fused VDR LBD expressed in HEK293 cells using 1,25(OH)2D3 as substrate assessed as inhibition of cofactor interaction after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.44, ALogP 3.9, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(C)CCN1Cc2cc(I)ccc2N[C@@H](CC(C)C)C1=O
InChIKey: XSGFBZKOWSJVTG-KRWDZBQOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human recombinant GAL4N-fused VDR LBD expressed in HEK293 cells using 1,25(OH)2D3 as substrate assessed as inhibition of cofactor interaction after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.33, ALogP 4.51, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): C=C(CC)c1ccc2c(c1)CN(CCC(C)C)C(=O)[C@H](CC(C)C)N2
InChIKey: CHIKCKQSVQEQOY-NRFANRHFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human recombinant GAL4N-fused VDR LBD expressed in HEK293 cells using 1,25(OH)2D3 as substrate assessed as inhibition of cofactor interaction after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.53, ALogP 5.32, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CC(C)CCN1Cc2cc(CC(C)C)ccc2N[C@@H](CC(C)C)C1=O
InChIKey: JLACVYDBSCHWBA-NRFANRHFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human recombinant GAL4N-fused VDR LBD expressed in HEK293 cells using 1,25(OH)2D3 as substrate assessed as inhibition of cofactor interaction after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.54, ALogP 5.1, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CC(C)CCN1Cc2cc(/C=C/CO)ccc2N[C@@H](CC(C)C)C1=O
InChIKey: PKRRUXRERGMYKC-XJDXJNMNSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human recombinant GAL4N-fused VDR LBD expressed in HEK293 cells using 1,25(OH)2D3 as substrate assessed as inhibition of cofactor interaction after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.5, ALogP 3.91, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): CC(C)CCN1Cc2cc(/C=C/CCO)ccc2N[C@@H](CC(C)C)C1=O
InChIKey: DYTFJIJULYDCOX-XYASWCNUSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human recombinant GAL4N-fused VDR LBD expressed in HEK293 cells using 1,25(OH)2D3 as substrate assessed as inhibition of cofactor interaction after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.53, ALogP 4.3, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): CC(C)CCN1Cc2cc(CCCO)ccc2N[C@@H](CC(C)C)C1=O
InChIKey: GFFHHHSZBVBRMB-FQEVSTJZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human recombinant GAL4N-fused VDR LBD expressed in HEK293 cells using 1,25(OH)2D3 as substrate assessed as inhibition of cofactor interaction after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.52, ALogP 3.83, HBA 3, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): CC(C)CCN1Cc2ccc(N)cc2N[C@@H](CC(C)C)C1=O
InChIKey: VCHDURZDOKIONO-KRWDZBQOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human recombinant GAL4N-fused VDR LBD expressed in HEK293 cells using 1,25(OH)2D3 as substrate assessed as inhibition of cofactor interaction after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.45, ALogP 3.48, HBA 3, HBD 2, PSA 58.36, QED 0.82
Compound (SMILES): CC(C)CCN1Cc2cc(I)c(N)cc2N[C@@H](CC(C)C)C1=O
InChIKey: SWEGJTCAQKHEFP-KRWDZBQOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human recombinant GAL4N-fused VDR LBD expressed in HEK293 cells using 1,25(OH)2D3 as substrate assessed as inhibition of cofactor interaction after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 429.35, ALogP 4.09, HBA 3, HBD 2, PSA 58.36, QED 0.55
Compound (SMILES): CC/C=C/c1cc2c(cc1N)N[C@@H](CC(C)C)C(=O)N(CCC(C)C)C2
InChIKey: PZDMWOGAQQZXGY-CQQBXOTJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human recombinant GAL4N-fused VDR LBD expressed in HEK293 cells using 1,25(OH)2D3 as substrate assessed as inhibition of cofactor interaction after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.54, ALogP 4.91, HBA 3, HBD 2, PSA 58.36, QED 0.68
Compound (SMILES): CCCCc1cc2c(cc1N)N[C@@H](CC(C)C)C(=O)N(CCC(C)C)C2
InChIKey: XQLNBJBCZOFUNR-NRFANRHFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human recombinant GAL4N-fused VDR LBD expressed in HEK293 cells using 1,25(OH)2D3 as substrate assessed as inhibition of cofactor interaction after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.56, ALogP 4.83, HBA 3, HBD 2, PSA 58.36, QED 0.65
Compound (SMILES): CCCCCc1cc2c(cc1N)N[C@@H](CC(C)C)C(=O)N(CCC(C)C)C2
InChIKey: NIMUEDWUHURABC-QFIPXVFZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human recombinant GAL4N-fused VDR LBD expressed in HEK293 cells using 1,25(OH)2D3 as substrate assessed as inhibition of cofactor interaction after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.59, ALogP 5.22, HBA 3, HBD 2, PSA 58.36, QED 0.46
Compound (SMILES): CC(C)CCN1Cc2cc(-c3ccccc3)c(N)cc2N[C@@H](CC(C)C)C1=O
InChIKey: XSIJHAXKDKGZCN-QHCPKHFHSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human recombinant GAL4N-fused VDR LBD expressed in HEK293 cells using 1,25(OH)2D3 as substrate assessed as inhibition of cofactor interaction after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 379.55, ALogP 5.15, HBA 3, HBD 2, PSA 58.36, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(-c2cc3c(cc2N)N[C@@H](CC(C)C)C(=O)N(CCC(C)C)C3)cc1
InChIKey: SLORIPHSEJLQQF-VWLOTQADSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human recombinant GAL4N-fused VDR LBD expressed in HEK293 cells using 1,25(OH)2D3 as substrate assessed as inhibition of cofactor interaction after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.61, ALogP 5.33, HBA 5, HBD 2, PSA 84.66, QED 0.42
Compound (SMILES): CC(C)CCN1Cc2cc(-c3ccc(C(=O)O)cc3)c(N)cc2N[C@@H](CC(C)C)C1=O
InChIKey: YZDCAYMXSJPCAP-QHCPKHFHSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human recombinant GAL4N-fused VDR LBD expressed in HEK293 cells using 1,25(OH)2D3 as substrate assessed as inhibition of cofactor interaction after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.56, ALogP 4.85, HBA 4, HBD 3, PSA 95.66, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(-c2cc3c(cc2N)N[C@@H](CC(C)C)C(=O)N(CCC(C)C)C3)c(OCCO)c1
InChIKey: ZGLHBQVCXCGJDQ-SANMLTNESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human recombinant GAL4N-fused VDR LBD expressed in HEK293 cells using 1,25(OH)2D3 as substrate assessed as inhibition of cofactor interaction after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 511.66, ALogP 4.7, HBA 7, HBD 3, PSA 114.12, QED 0.3
Compound (SMILES): Cc1cc2oc(N3CCC(C(=O)N[C@H]4CC[C@@H](C(C)(C)O)CC4)CC3)nc2cc1Cl
InChIKey: TVJHIGHWTRUKJB-CALCHBBNSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 mediated PGE2 production in LPS-stimulated human whole blood by ELISA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 433.98, ALogP 4.45, HBA 5, HBD 2, PSA 78.6, QED 0.74
Compound (SMILES): Cc1cc2oc(N3CCC(C(=O)N[C@H]4CCC[C@H](O)C4)CC3)nc2cc1Cl
InChIKey: BGWXAFOHHXWKBL-GJZGRUSLSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 mediated PGE2 production in LPS-stimulated human whole blood by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.9, ALogP 3.43, HBA 5, HBD 2, PSA 78.6, QED 0.84