lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)CSSC1(C)C)C(N)=O
InChIKey: VZDYOAZXFPOIMZ-YYBLBLTFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1012.7 nM (pChEMBL 6)
Descriptors: MW 1116.34
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccccn1
InChIKey: NHRWXABMYGAAGY-HFPFUKKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at monocloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): CC(C)C[C@@H](C(=O)NN(CC(C)C)S(C)(=O)=O)[C@H](C/C=C/c1ccccc1)C(=O)NO
InChIKey: BACZSFOSMGICGM-WQEUXLNQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.61, ALogP 2.82, HBA 5, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](C(C)C)N(O)C=O)C(=O)Nc1ccccn1
InChIKey: SMZPWUUYPYYHIV-HNJRGHQBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by cell free assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.55, ALogP 3.09, HBA 5, HBD 3, PSA 111.63, QED 0.27
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)CC(c2cccnc2)N(c2ccccc2)C1c1cccnc1
InChIKey: VHNNWENYRZGOLX-UHFFFAOYSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human puromycin sensitive aminopeptidase using Leu-pNA as substrate after 30 mins
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 476.58, ALogP 6.1, HBA 6, HBD 1, PSA 67.35, QED 0.33
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](n2sc3ccccc3c2=O)[C@@H]1O
InChIKey: GJQJTYIOQHZRSN-SJORKVTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.42, ALogP 3.06, HBA 6, HBD 1, PSA 75.25, QED 0.73
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](n2sc3cc([N+](=O)[O-])ccc3c2=O)[C@@H]1O
InChIKey: WOPVVDCZRMHHHV-SJORKVTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 397.41, ALogP 2.96, HBA 8, HBD 1, PSA 118.39, QED 0.52
Compound (SMILES): CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2[C@@H](n2oc3cc(Cl)ccc3c2=O)[C@@H]1O
InChIKey: PVRBBRJYIAJEKC-YADHBBJMSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 485.95, ALogP 4.2, HBA 7, HBD 1, PSA 98.74, QED 0.47
Compound (SMILES): CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2[C@@H](n2oc3ccc(Cl)cc3c2=O)[C@@H]1O
InChIKey: OFJWJKKXIPNEFE-YADHBBJMSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 485.95, ALogP 4.2, HBA 7, HBD 1, PSA 98.74, QED 0.47
Compound (SMILES): CCn1sc(Cl)cc1=O
InChIKey: MMONDPHQMXRZDG-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant histone acetyltransferase PCAF assessed as CoA-SH activity preincubated for 15 mins by CPM fluorescent assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 163.63, ALogP 1.58, HBA 3, HBD 0, PSA 22, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cc2c(Cc3cccc(Br)c3)ncnc2cc1OCCCN1CCC(C)CC1
InChIKey: VDPASZIGNMILMX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 523.48, ALogP 5.61, HBA 5, HBD 1, PSA 67.35, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cc2c(Cc3cccc(Br)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: AHOUIMHHWJWBNV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 511.42, ALogP 4.21, HBA 6, HBD 1, PSA 76.58, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Cc3cccc(Br)c3)ncnc2cc1OCCCCN(C)C
InChIKey: ZAXKBBJFFSPEFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 483.41, ALogP 4.83, HBA 5, HBD 1, PSA 67.35, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cc2c(Cc3cccc(Br)c3)ncnc2cc1OCCCn1ccnc1
InChIKey: HBEBFUHARBSUQR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 492.38, ALogP 4.77, HBA 6, HBD 1, PSA 81.93, QED 0.27
Compound (SMILES): O=C(CCn1ncc2cc3c(Nc4cccc(Br)c4)ncnc3cc21)N1CCOCC1
InChIKey: FDIMPGSLAVLRLE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 481.35, ALogP 3.73, HBA 7, HBD 1, PSA 85.17, QED 0.47
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4c(cc23)CN4)c1
InChIKey: VMZQBBNGXKVWNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 327.19, ALogP 4.06, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): COc1cc(NC(=O)/C=C/CN2CCOCC2)cc2c(Nc3cccc(Br)c3)ccnc12
InChIKey: IGFGOGKMSDOPMO-ZZXKWVIFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 497.39, ALogP 4.58, HBA 6, HBD 2, PSA 75.72, QED 0.47
Compound (SMILES): COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCOCC1
InChIKey: NRDFOMRXSXXTEM-NSCUHMNNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 13570 nM (pChEMBL 4.869999885559082)
Descriptors: MW 470.93, ALogP 4.61, HBA 6, HBD 2, PSA 75.72, QED 0.49
Compound (SMILES): COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/C(C)N(C)C
InChIKey: VJCSJCNFHDFCJI-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 442.92, ALogP 5.22, HBA 5, HBD 2, PSA 66.49, QED 0.49
Compound (SMILES): COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/C(C)N1CCOCC1
InChIKey: SBGGEGBXNPOMAC-ZZXKWVIFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 10590 nM (pChEMBL 4.96999979019165)
Descriptors: MW 484.96, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(Cl)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: WIVDUQSSEFMVCE-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.81, ALogP 3.85, HBA 4, HBD 3, PSA 121.13, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(Oc2cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c2)cc1.[K+].[K+].[K+]
InChIKey: BRPUBLNRSCEDRG-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 442.47, ALogP 4.49, HBA 4, HBD 3, PSA 121.13, QED 0.41
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(Cc3ccccc3)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: PUMYDRHNHIIGJY-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 476.49, ALogP 4.78, HBA 4, HBD 3, PSA 121.13, QED 0.28
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(O)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: QLSSDVDJIBIUSE-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.36, ALogP 2.9, HBA 5, HBD 4, PSA 141.36, QED 0.39
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCOC(=O)c1cccc2c1OC(C)(C(C)(C)C)O2
InChIKey: ZAAJQVMPSOBCJC-JJGXFYADSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55-940 from human recombinant CB1 receptor expressed in COS cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 553.74, ALogP 6.83, HBA 6, HBD 2, PSA 94.09, QED 0.13
Compound (SMILES): CCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(C2CCCCC2)n1
InChIKey: PBTICVOUOMVVLI-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.61, ALogP 5.36, HBA 5, HBD 1, PSA 67.35, QED 0.41
Compound (SMILES): CCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2ccccc2)n1
InChIKey: JQMJIQDOJHINRD-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.56, ALogP 4.98, HBA 5, HBD 1, PSA 67.35, QED 0.34
Compound (SMILES): COc1cc(-c2nc(N[C@@H](CO)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIKey: XYWFFBKDRAMPBZ-HSZRJFAPSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 558.64, ALogP 3.99, HBA 9, HBD 3, PSA 124.06, QED 0.2
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccnc1
InChIKey: SMFXJVGXBWOXKN-FSTJURTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at monocloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccnc1
InChIKey: SMFXJVGXBWOXKN-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at monocloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1
InChIKey: XQWZTPWKACKUMJ-FSTJURTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at monocloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(N3CCN(C)CC3)ccc(Br)c2C(=O)NO)cc1
InChIKey: AVPJZTNLOKMJMG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 551.46, ALogP 2.55, HBA 7, HBD 2, PSA 102.42, QED 0.31
Compound (SMILES): COc1ccc(-c2cnsc2-c2ccc(OC)cc2)cc1
InChIKey: COPANKICKKUPAC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 297.38, ALogP 4.49, HBA 4, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): COc1ccc(-c2sncc2-c2ccc(C)cc2)cc1
InChIKey: KPYJYWIFJYUIBB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 281.38, ALogP 4.79, HBA 3, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): CC1(C)Oc2ccc(S(=O)(=O)N3CCCCC3)cc2[C@@H](n2oc3cc(Cl)ccc3c2=O)[C@@H]1O
InChIKey: FZWMAJYKWJFEHI-RTWAWAEBSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 492.98, ALogP 3.54, HBA 7, HBD 1, PSA 101.98, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)[C@@H](n1oc3ccc(Cl)cc3c1=O)[C@H](O)C(C)(C)O2
InChIKey: OINNSETUQQXMNK-UXHICEINSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 480.97, ALogP 3.4, HBA 7, HBD 1, PSA 101.98, QED 0.6
Compound (SMILES): CC1(C)Oc2cc(Cl)c(Cl)cc2[C@@H](n2oc3cc(Cl)ccc3c2=O)[C@@H]1O
InChIKey: DRUFGAQCTMUDIN-CVEARBPZSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 414.67, ALogP 4.68, HBA 5, HBD 1, PSA 64.6, QED 0.63
Compound (SMILES): CC1(C)Oc2ccc(C(=O)c3ccccc3)cc2[C@@H](n2oc3cc(Cl)ccc3c2=O)[C@@H]1O
InChIKey: KFIMSPQUMKCRGB-GGAORHGYSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 449.89, ALogP 4.6, HBA 6, HBD 1, PSA 81.67, QED 0.46
Compound (SMILES): CCCCCn1sc(Cl)cc1=O
InChIKey: IBVIJMZIFISCOI-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant HAT PCAF
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 205.71, ALogP 2.75, HBA 3, HBD 0, PSA 22, QED 0.69
Compound (SMILES): COC(=O)Cn1sc(Cl)cc1=O
InChIKey: RRMXIZKTZLFIHZ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant HAT PCAF
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 207.64, ALogP 0.74, HBA 5, HBD 0, PSA 48.3, QED 0.67
Compound (SMILES): COC(=O)CCn1sc(Cl)cc1=O
InChIKey: IUQRHPPJEZXEGX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant histone acetyltransferase PCAF assessed as CoA-SH activity preincubated for 15 mins by CPM fluorescent assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 221.66, ALogP 1.13, HBA 5, HBD 0, PSA 48.3, QED 0.72
Compound (SMILES): COC(=O)CCCn1sc(Cl)cc1=O
InChIKey: MHGPTTDXFIMHMY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant HAT PCAF
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 235.69, ALogP 1.52, HBA 5, HBD 0, PSA 48.3, QED 0.74
Compound (SMILES): COC(=O)CCCCn1sc(Cl)cc1=O
InChIKey: VQNCFSGNWCSLCN-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant HAT PCAF
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 249.72, ALogP 1.91, HBA 5, HBD 0, PSA 48.3, QED 0.59
Compound (SMILES): COC(=O)CCCCCn1sc(Cl)cc1=O
InChIKey: INYRXSOKQIQGSK-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant HAT PCAF
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 263.75, ALogP 2.3, HBA 5, HBD 0, PSA 48.3, QED 0.58
Compound (SMILES): CCOC(=O)CCn1sc(Cl)cc1=O
InChIKey: MCDMLQPEGXHNEI-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant HAT PCAF
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 235.69, ALogP 1.52, HBA 5, HBD 0, PSA 48.3, QED 0.74
Compound (SMILES): O=c1cc(Cl)sn1-c1ccc(F)c(Cl)c1
InChIKey: JIMMGDUXMFQDMQ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant HAT PCAF
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 264.11, ALogP 3.34, HBA 3, HBD 0, PSA 22, QED 0.77
Compound (SMILES): O=C(NCCn1sc(Cl)cc1=O)OCc1ccccc1
InChIKey: BFHUPJVBMNRYFJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant HAT PCAF
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 312.78, ALogP 2.49, HBA 5, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): CCn1sccc1=O
InChIKey: ASKFWACWQQZSSS-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant HAT PCAF
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.18, ALogP 0.93, HBA 3, HBD 0, PSA 22, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc2c(Cc3cccc(Br)c3)ncnc2cc1SCCCN(CC)CC
InChIKey: ANTGDNVDDIVKOM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 513.51, ALogP 5.93, HBA 5, HBD 1, PSA 58.12, QED 0.2
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Cc3cccc(C)c3)c2c1
InChIKey: RXAQHRQLIGQSEF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 303.37, ALogP 3.65, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc2c(Cc3cccc(C)c3)ncnc2cc1OCCCN1CCC(C)CC1
InChIKey: HXIMPRFYWNJHQN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.61, ALogP 5.15, HBA 5, HBD 1, PSA 67.35, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc2c(Cc3cccc(C)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: SJLWTBDKYQGYLP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 446.55, ALogP 3.75, HBA 6, HBD 1, PSA 76.58, QED 0.4
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Cc3ccc(F)c(Br)c3)c2c1
InChIKey: UGJRKPCGNBRYNZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 386.22, ALogP 4.25, HBA 3, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): CN1Cc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: URVMSYHISUZXNH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 341.21, ALogP 4.09, HBA 4, HBD 1, PSA 41.05, QED 0.76
Compound (SMILES): OCC(O)CN1Cc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: MNTPHEDYAYAHDF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 401.26, ALogP 2.81, HBA 6, HBD 3, PSA 81.51, QED 0.61
Compound (SMILES): CN(C)CCN1Cc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: CCNLXZQUHIOSNZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 398.31, ALogP 4.02, HBA 5, HBD 1, PSA 44.29, QED 0.7
Compound (SMILES): CN(C)CCCN1Cc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: PJJVCBIKNDQROX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 412.34, ALogP 4.41, HBA 5, HBD 1, PSA 44.29, QED 0.65
Compound (SMILES): O=C(CCN1Cc2cc3c(Nc4cccc(Br)c4)ncnc3cc21)N1CCOCC1
InChIKey: SLSYLVMPULFUBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 468.36, ALogP 3.7, HBA 6, HBD 1, PSA 70.59, QED 0.62
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ccnc2cc1CC
InChIKey: CANSHISPWMMZOH-HWKANZROSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 383.85, ALogP 5.85, HBA 3, HBD 2, PSA 54.02, QED 0.54
Compound (SMILES): Br.CC(=N)NCc1ccccc1
InChIKey: RUQJDXJQOUUQHG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in LPS treated human THP1 cell homogenate assessed as conversion of L-[2,3-3H]arginine to L-[2,3-3H]citrulline pre-incubated 1 hr before LPS challenge by whole cell assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 148.21, ALogP 1.77, HBA 1, HBD 2, PSA 35.88, QED 0.49
Compound (SMILES): Br.CC(=N)N[C@@H](C)c1ccccc1
InChIKey: SXSWEEJYFGUAON-QRPNPIFTSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in LPS treated human THP1 cell homogenate assessed as conversion of L-[2,3-3H]arginine to L-[2,3-3H]citrulline pre-incubated 1 hr before LPS challenge by whole cell assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 162.24, ALogP 2.33, HBA 1, HBD 2, PSA 35.88, QED 0.51
Compound (SMILES): Br.CCC(NC(C)=N)c1ccccc1
InChIKey: LSKRHRPOJIIEGL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 176.26, ALogP 2.72, HBA 1, HBD 2, PSA 35.88, QED 0.54
Compound (SMILES): CC(=N)NCc1cccc(CNS(=O)(=O)c2ccc(C)cc2)c1.Cl
InChIKey: LCRIBTICRYXFSP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in LPS treated human THP1 cell homogenate assessed as conversion of L-[2,3-3H]arginine to L-[2,3-3H]citrulline pre-incubated 1 hr before LPS challenge by whole cell assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 331.44, ALogP 2.56, HBA 3, HBD 3, PSA 82.05, QED 0.56
Compound (SMILES): Br.CC(=N)NCc1cccc(CNCc2ccncc2)c1
InChIKey: YGEHXWYJVOTJII-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in LPS treated human THP1 cell homogenate assessed as conversion of L-[2,3-3H]arginine to L-[2,3-3H]citrulline pre-incubated 1 hr before LPS challenge by whole cell assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 268.36, ALogP 2.46, HBA 3, HBD 3, PSA 60.8, QED 0.56
Compound (SMILES): Br.CCOC(=O)N1CCC(NC(C)=N)CC1
InChIKey: JYIAUSGLWIHBQQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in LPS treated human THP1 cell homogenate assessed as conversion of L-[2,3-3H]arginine to L-[2,3-3H]citrulline pre-incubated 1 hr before LPS challenge by whole cell assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 213.28, ALogP 1.19, HBA 3, HBD 2, PSA 65.42, QED 0.53
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(Oc3ccccc3)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: GTNNNTQBVKRXBM-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 478.46, ALogP 4.99, HBA 5, HBD 3, PSA 130.36, QED 0.27
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(-c3ccco3)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: ZACUHPZKQLMWFG-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 452.42, ALogP 4.45, HBA 5, HBD 3, PSA 134.27, QED 0.32
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(F)c(F)c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: YNTHGJBCKQDLCK-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 422.34, ALogP 3.47, HBA 4, HBD 3, PSA 121.13, QED 0.44
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(Cl)c(Cl)c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: IBYLMWKKXZFZGA-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 455.25, ALogP 4.5, HBA 4, HBD 3, PSA 121.13, QED 0.4
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(-c3ccccc3)cc2)c1)C1CCCNC1
InChIKey: XQDCSVCEZZSZDH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by amydolitic assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.5, ALogP 4.87, HBA 3, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): COc1cc(-c2nc(N[C@H](CO)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIKey: XYWFFBKDRAMPBZ-QHCPKHFHSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 558.64, ALogP 3.99, HBA 9, HBD 3, PSA 124.06, QED 0.2
Compound (SMILES): COc1cc(-c2nc(NCCc3cccnc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIKey: GAWPWWPXSMCQKZ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.6, ALogP 4.03, HBA 9, HBD 2, PSA 116.72, QED 0.25
Compound (SMILES): COc1cc(-c2nc(NCCc3ccccn3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIKey: YVDYJIGJQVQYRV-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.6, ALogP 4.03, HBA 9, HBD 2, PSA 116.72, QED 0.25
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1
InChIKey: XQWZTPWKACKUMJ-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at monocloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2cn1
InChIKey: IZOHFCRCMJBTBF-YSAQZOOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at monocloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 4.36 nM (pChEMBL 8.359999656677246)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): Cc1ccc(-c2cnsc2-c2ccc(Cl)cc2)cc1
InChIKey: LELNOQBBNOVPJP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 285.8, ALogP 5.44, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): Cc1ccc(-c2sncc2-c2ccc(Cl)cc2)cc1
InChIKey: YLLFNDIXMCYHET-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 285.8, ALogP 5.44, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): Clc1ccc(-c2cnsc2-c2ccc(Cl)cc2)cc1
InChIKey: FCOMTKBRAKMDNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 306.22, ALogP 5.78, HBA 2, HBD 0, PSA 12.89, QED 0.58
Compound (SMILES): COc1ccc(-c2cnsc2-c2ccc(Cl)cc2)cc1
InChIKey: XGOLGQNTCHMSDA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 301.8, ALogP 5.14, HBA 3, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): COc1ccc(-c2sncc2-c2ccc(Cl)cc2)cc1
InChIKey: OORIOMOWZWWCHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 301.8, ALogP 5.14, HBA 3, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): Oc1ccc(-c2cnsc2-c2ccc(O)cc2)cc1
InChIKey: OCBISDMDUBGFSN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 269.32, ALogP 3.89, HBA 4, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc3c(c2)[C@@H](n2oc4cc(Cl)ccc4c2=O)[C@H](O)C(C)(C)O3)cc1
InChIKey: MUWPSWHMNVWJOX-PKTZIBPZSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 515.97, ALogP 4.21, HBA 8, HBD 1, PSA 107.97, QED 0.43
Compound (SMILES): CC1(C)Oc2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2[C@@H](n2oc3cc(Cl)ccc3c2=O)[C@@H]1O
InChIKey: OXOGFODEQCWLLO-YADHBBJMSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 520.39, ALogP 4.86, HBA 7, HBD 1, PSA 98.74, QED 0.41
Compound (SMILES): CC1(C)Oc2ccc(S(=O)(=O)c3cccc(F)c3)cc2[C@@H](n2oc3cc(Cl)ccc3c2=O)[C@@H]1O
InChIKey: LHSSZOZFYAFNRR-YADHBBJMSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 503.94, ALogP 4.34, HBA 7, HBD 1, PSA 98.74, QED 0.45
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](N2C(=O)c3ccc(Cl)cc3C2=O)[C@@H]1O
InChIKey: PXYGSKWAABMPHW-SJORKVTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 382.8, ALogP 3.08, HBA 5, HBD 1, PSA 90.63, QED 0.77
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: XLSNJVCYRKKOFS-YWZJRVKWSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Displacement of [3H]PGF2 alpha from FP receptor in bovine corpus luteum membrane
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 460.49, ALogP 3.33, HBA 5, HBD 4, PSA 107.22, QED 0.28
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: XLSNJVCYRKKOFS-AGDVZXGHSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Displacement of [3H]PGF2 alpha from FP receptor in bovine corpus luteum membrane
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 460.49, ALogP 3.33, HBA 5, HBD 4, PSA 107.22, QED 0.28
Compound (SMILES): CCCCCn1sccc1=O
InChIKey: LVKLRHZXNQDZQP-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant HAT PCAF
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 171.26, ALogP 2.1, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): COC(=O)CCn1sccc1=O
InChIKey: YBWFJOGNQAGCGM-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant HAT PCAF
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 187.22, ALogP 0.47, HBA 5, HBD 0, PSA 48.3, QED 0.65
Compound (SMILES): COC(=O)CCCn1sccc1=O
InChIKey: DKQYKQNEEYKIDM-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant HAT PCAF
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 201.25, ALogP 0.86, HBA 5, HBD 0, PSA 48.3, QED 0.68
Compound (SMILES): COC(=O)CCCCCn1sccc1=O
InChIKey: KYUDBJQSLGNBLW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant HAT PCAF
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.3, ALogP 1.64, HBA 5, HBD 0, PSA 48.3, QED 0.55
Compound (SMILES): O=c1ccsn1-c1ccc(F)c(Cl)c1
InChIKey: OOOJWRSQJXGEDS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged Pin1 (unknown origin) by SPR spectroscopic analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 229.66, ALogP 2.69, HBA 3, HBD 0, PSA 22, QED 0.74
Compound (SMILES): COC(=O)CCn1c(=O)cc(Cl)[s+]1[O-]
InChIKey: RRXAWLANFFUOPT-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant histone acetyltransferase PCAF assessed as CoA-SH activity preincubated for 15 mins by CPM fluorescent assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 237.66, ALogP 0.79, HBA 5, HBD 0, PSA 71.36, QED 0.58
Compound (SMILES): COC(=O)CCNc1cc(Cl)sn1
InChIKey: UUOSWKYOQUIKPY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant HAT PCAF
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.68, ALogP 1.77, HBA 5, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): COC(=O)CCn1sc(Cl)c(NC(=O)OCc2ccccc2)c1=O
InChIKey: KAYBXJOOGCABPL-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant HAT PCAF
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 370.81, ALogP 2.88, HBA 7, HBD 1, PSA 86.63, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cc2c(Cc3ccc(F)c(Br)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: UJVVZEIDERNUNH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 529.41, ALogP 4.35, HBA 6, HBD 1, PSA 76.58, QED 0.33
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Cc3ccc(F)c(Cl)c3)c2c1
InChIKey: YIDDHYKMJJSDHC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 341.77, ALogP 4.14, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: POJLWIIYPDNVPE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 484.96, ALogP 4.24, HBA 6, HBD 1, PSA 76.58, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCCCCO
InChIKey: CUCCQODDQJYDHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 473.93, ALogP 4.31, HBA 6, HBD 2, PSA 93.57, QED 0.3
Compound (SMILES): O=C(CCCN1Cc2cc3c(Nc4cccc(Br)c4)ncnc3cc21)N1CCOCC1
InChIKey: KRDUCGPVYRTRJL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 482.38, ALogP 4.09, HBA 6, HBD 1, PSA 70.59, QED 0.57
Compound (SMILES): O=C(O)CN1Cc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: QPLCRUVASBMTBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 385.22, ALogP 3.54, HBA 5, HBD 2, PSA 78.35, QED 0.72
Compound (SMILES): O=C(Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12)N1CCOCC1
InChIKey: BIZHBVVQAKQZDM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 466.34, ALogP 4.02, HBA 5, HBD 2, PSA 83.14, QED 0.47
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccc3occc3c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: BKSYBGPUEHTLHQ-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 426.38, ALogP 3.94, HBA 5, HBD 3, PSA 134.27, QED 0.36
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2cc(F)cc(F)c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: YILICOXRRSRXEY-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 422.34, ALogP 3.47, HBA 4, HBD 3, PSA 121.13, QED 0.44
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2cc(Cl)cc(Cl)c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: UBNCRGPAFZCGHC-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.25, ALogP 4.5, HBA 4, HBD 3, PSA 121.13, QED 0.4
Compound (SMILES): O=P([O-])([O-])C(CCCc1cc(Oc2ccc(F)cc2)ccc1F)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: MYSUWIZGRZBLHD-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 422.34, ALogP 3.47, HBA 4, HBD 3, PSA 121.13, QED 0.44
Compound (SMILES): N=C(N)N1CCCC(C(=O)Nc2cccc(OCc3ccc(F)cc3)c2)C1
InChIKey: MTWDBXUMGXBRNN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by amydolitic assay
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 370.43, ALogP 2.95, HBA 3, HBD 3, PSA 91.44, QED 0.56
Compound (SMILES): N=C(N)N1CCCC(C(=O)Nc2cccc(OCc3ccc(-c4ccccc4)cc3)c2)C1
InChIKey: VWMGTUPGKZBWFL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by amydolitic assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.54, ALogP 4.48, HBA 3, HBD 3, PSA 91.44, QED 0.4
Compound (SMILES): COc1ccc(CCNc2ncc(C(=O)NCCOc3ccccc3)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1
InChIKey: LFBMUOITMXZCCK-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 558.64, ALogP 4.64, HBA 9, HBD 2, PSA 113.06, QED 0.21
Compound (SMILES): COc1cccc(CCNc2ncc(C(=O)NCCOc3ccccc3)c(-c3cc(OC)c(OC)c(OC)c3)n2)c1
InChIKey: NENQXGONNRBALC-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 558.64, ALogP 4.64, HBA 9, HBD 2, PSA 113.06, QED 0.21
Compound (SMILES): COc1ccccc1CCNc1ncc(C(=O)NCCOc2ccccc2)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: MPILJZKVJQOUEO-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 558.64, ALogP 4.64, HBA 9, HBD 2, PSA 113.06, QED 0.21
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2cn1
InChIKey: IZOHFCRCMJBTBF-XAWVUDGWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at monocloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2n1
InChIKey: WDQOOADNNFTBPT-YSAQZOOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at monocloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2n1
InChIKey: WDQOOADNNFTBPT-XAWVUDGWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at monocloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): C=CCONC(=O)[C@@H]1[C@@H](C)N(C(C)=O)CCN1S(=O)(=O)c1ccc(OCc2ccc(C)cc2)cc1
InChIKey: DDFFKEPNXVTRCY-DVECYGJZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 501.61, ALogP 2.42, HBA 6, HBD 1, PSA 105.25, QED 0.32
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)ssc2=S)cc1
InChIKey: OLUIRQCKUKPFSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 378.57, ALogP 5.59, HBA 5, HBD 0, PSA 34.14, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ssc(=S)c2-c2ccccc2)cc1
InChIKey: CLJZUCRQXQYUTI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.54, ALogP 5.28, HBA 5, HBD 0, PSA 34.14, QED 0.47