lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cnc2c(C)cnn2c1Nc1cccc(OC)c1
InChIKey: XVTNIVUTUTUQJM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 expressed in insect Sf9 cells by fluorescence capillary-electrophoresis assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 2.15, HBA 6, HBD 2, PSA 80.55, QED 0.77
Compound (SMILES): Cc1cnn2c(Nc3cc(Cl)cc(Cl)c3)c(C(N)=O)cnc12
InChIKey: BVMACYSLWMRCNV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 expressed in insect Sf9 cells by fluorescence capillary-electrophoresis assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 336.18, ALogP 3.19, HBA 5, HBD 2, PSA 85.31, QED 0.77
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)cnc3c(C)c(S(C)(=O)=O)nn23)c1
InChIKey: MOOZDAGZHYGSDK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 expressed in insect Sf9 cells by fluorescence capillary-electrophoresis assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.41, ALogP 1.29, HBA 8, HBD 2, PSA 128.68, QED 0.69
Compound (SMILES): Cc1c(S(C)(=O)=O)nn2c(Nc3cc(Cl)cc(Cl)c3)c(C(N)=O)cnc12
InChIKey: XRANLWSKRMTSJB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 expressed in insect Sf9 cells by fluorescence capillary-electrophoresis assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.27, ALogP 2.59, HBA 7, HBD 2, PSA 119.45, QED 0.68
Compound (SMILES): CCc1cnn2c(Nc3cccc(OC)c3)c(C(N)=O)cnc12
InChIKey: KGLHLZYBYAUNGT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 expressed in insect Sf9 cells by fluorescence capillary-electrophoresis assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 311.35, ALogP 2.14, HBA 6, HBD 2, PSA 94.54, QED 0.75
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)cnc3c(C)c(S(=O)(=O)c4ccccc4)nn23)c1
InChIKey: RRKOMNZJZUGUEB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 expressed in insect Sf9 cells by fluorescence capillary-electrophoresis assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.48, ALogP 2.72, HBA 8, HBD 2, PSA 128.68, QED 0.47
Compound (SMILES): Cc1c(S(=O)(=O)c2ccccc2)nn2c(Nc3cc(Cl)cc(Cl)c3)c(C(N)=O)cnc12
InChIKey: LQVMNZAYLCGDDD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 expressed in insect Sf9 cells by fluorescence capillary-electrophoresis assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.35, ALogP 4.02, HBA 7, HBD 2, PSA 119.45, QED 0.45
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)cnc3c(C)c(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)nn23)c1
InChIKey: WVKXJBSUIFCWOJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 expressed in insect Sf9 cells by fluorescence capillary-electrophoresis assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 508.56, ALogP 2.42, HBA 9, HBD 2, PSA 148.99, QED 0.39
Compound (SMILES): Cc1c(S(=O)(=O)c2cccc(C(=O)N(C)C)c2)nn2c(Nc3cc(Cl)cc(Cl)c3)c(C(N)=O)cnc12
InChIKey: BQOGBJWRPQNEJB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 expressed in insect Sf9 cells by fluorescence capillary-electrophoresis assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 547.42, ALogP 3.72, HBA 8, HBD 2, PSA 139.76, QED 0.38
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(C(N)=O)cc2)CC1.[I-]
InChIKey: LFICDQKLCIXIPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGM1
Assay: Agonist activity at human alpha9 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 262.38, ALogP 1.46, HBA 2, HBD 1, PSA 46.33, QED 0.84
Compound (SMILES): CC(C)=CCC[C@](C)(NC(=O)N[C@@](C)(CCC=C(C)C)[C@H]1CC=C(C)CC1)[C@H]1CC=C(C)CC1
InChIKey: OIZGCAHJGCFPJI-QMMMHVTISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 468.77, ALogP 8.79, HBA 1, HBD 2, PSA 41.13, QED 0.31
Compound (SMILES): CC(C)=CCC[C@](C)(N)[C@H]1CC=C(C)CC1
InChIKey: QZQOMRYLDNFLCE-GJZGRUSLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 221.39, ALogP 4.2, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H](Nc2nc3cc(Cl)ccc3[nH]2)[C@@H](OC(=O)c2cccc(Oc3ccccc3)c2)C1
InChIKey: TZCXLZVWXGESIG-DQEYMECFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 549.03, ALogP 6.27, HBA 7, HBD 2, PSA 105.78, QED 0.27
Compound (SMILES): CC(C)c1ccc(C(=O)O[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2Nc2nc3cc(F)ccc3[nH]2)cc1
InChIKey: OWXJEEIJHWOZKB-VXKWHMMOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 482.56, ALogP 5.08, HBA 6, HBD 2, PSA 96.55, QED 0.49
Compound (SMILES): CN(C)c1ccc(C(=O)O[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2Nc2nc3cc(F)ccc3[nH]2)cc1
InChIKey: AQQAIJDNIJQLTK-SFTDATJTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 483.54, ALogP 4.02, HBA 7, HBD 2, PSA 99.79, QED 0.53
Compound (SMILES): Cc1ccc2[nH]c(N[C@H]3CNC[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: GHIKRRXJYNSNNF-GOTSBHOMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 412.49, ALogP 4.15, HBA 5, HBD 3, PSA 79.04, QED 0.43
Compound (SMILES): CC(=O)N1C[C@H](Nc2nc3cc(C)ccc3[nH]2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: OHJAFPHKQIRVIC-DQEYMECFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 454.53, ALogP 4.41, HBA 5, HBD 2, PSA 87.32, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c(N[C@H]3CN(C(=O)c4ccccc4)C[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: RFWJOTSSJGFXMU-VMPREFPWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 516.6, ALogP 5.7, HBA 5, HBD 2, PSA 87.32, QED 0.28
Compound (SMILES): COC(=O)CN1C[C@H](Nc2nc3cc(C)ccc3[nH]2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: ZIUJLGGIFGGLGO-DQEYMECFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 484.56, ALogP 4.03, HBA 7, HBD 2, PSA 96.55, QED 0.38
Compound (SMILES): CCCS(=O)(=O)N1C[C@H](Nc2nc3cc(F)ccc3[nH]2)[C@@H](OC(=O)c2ccc(C(C)C)cc2)C1
InChIKey: KUTIJRRDUXHGCG-VXKWHMMOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 488.59, ALogP 3.89, HBA 6, HBD 2, PSA 104.39, QED 0.47
Compound (SMILES): CC(C)c1ccc(C(=O)O[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2Nc2nc3cc(F)ccc3[nH]2)cc1
InChIKey: UMJMOBMCZCPEPL-DQEYMECFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 522.6, ALogP 4.54, HBA 6, HBD 2, PSA 104.39, QED 0.35
Compound (SMILES): CCCS(=O)(=O)N1C[C@H](Nc2nc3cc(F)ccc3[nH]2)[C@@H](OC(=O)c2ccc(N(C)C)cc2)C1
InChIKey: RBNGAIDJBFKWGY-SFTDATJTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 489.57, ALogP 2.83, HBA 7, HBD 2, PSA 107.63, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H](Nc2nc3cc(F)ccc3[nH]2)[C@@H](OCc2ccc(-c3ccccc3)cc2)C1
InChIKey: ISSOLUDHEZMZKW-UIOOFZCWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 502.59, ALogP 5.99, HBA 5, HBD 2, PSA 79.48, QED 0.34
Compound (SMILES): CC(C)c1ccc(CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2Nc2nc3cc(F)ccc3[nH]2)cc1
InChIKey: DYHRVBSCLYVHAR-GOTSBHOMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 468.57, ALogP 5.44, HBA 5, HBD 2, PSA 79.48, QED 0.5
Compound (SMILES): CC(C)c1ccc(CO[C@H]2CNC[C@@H]2Nc2nc3cc(F)ccc3[nH]2)cc1
InChIKey: MMIOYSOVUZIZEB-PMACEKPBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 368.46, ALogP 3.79, HBA 4, HBD 3, PSA 61.97, QED 0.62
Compound (SMILES): CCCS(=O)(=O)N1C[C@H](Nc2nc3cc(F)ccc3[nH]2)[C@@H](OCc2ccc(C(C)C)cc2)C1
InChIKey: OFVJQUFKQBLFEC-GOTSBHOMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 474.6, ALogP 4.25, HBA 5, HBD 2, PSA 87.32, QED 0.48
Compound (SMILES): CC(C)c1ccc(CO[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2Nc2nc3cc(F)ccc3[nH]2)cc1
InChIKey: MLCCBLUSPKCWEX-UIOOFZCWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 508.62, ALogP 4.9, HBA 5, HBD 2, PSA 87.32, QED 0.35
Compound (SMILES): CC(C)c1ccc(CO[C@H]2CN(CCO)C[C@@H]2Nc2nc3cc(F)ccc3[nH]2)cc1
InChIKey: VWIDCHSLLXGWKW-VXKWHMMOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.51, ALogP 3.5, HBA 5, HBD 3, PSA 73.41, QED 0.53
Compound (SMILES): CC(C)c1ccc(CO[C@H]2CN(CC(N)=O)C[C@@H]2Nc2nc3cc(F)ccc3[nH]2)cc1
InChIKey: OTPBNDNHCAYXRB-SFTDATJTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.51, ALogP 2.99, HBA 5, HBD 3, PSA 96.27, QED 0.52
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)NCCCSc2nc(-c3ccc(S(N)(=O)=O)cc3)n(-c3ccccc3)n2)cc1OC(C)=O
InChIKey: RSNMNRSOGNRHRZ-MHWRWJLKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 in rat abdominal macrophages assessed as PGE2 production pretreated for 30 mins followed by addition of 10 uM arachidonic acid as substrate for 20 mins by EIA
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 635.72, ALogP 3.74, HBA 11, HBD 2, PSA 172.57, QED 0.08
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(SCCCNC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccc(F)cc2)cc1
InChIKey: LGMBPZFYOGZCPR-LNKIKWGQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 in rat abdominal macrophages assessed as PGE2 production pretreated for 30 mins followed by addition of 10 uM arachidonic acid as substrate for 20 mins by EIA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 568.65, ALogP 4.2, HBA 9, HBD 3, PSA 134.41, QED 0.11
Compound (SMILES): COc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(Br)cc3)n2)ccc1OC(C)=O
InChIKey: QMNRIEXXZNKIEN-PJQLUOCWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 in rat abdominal macrophages assessed as PGE2 production pretreated for 30 mins followed by addition of 10 uM arachidonic acid as substrate for 20 mins by EIA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 672.58, ALogP 5.38, HBA 11, HBD 0, PSA 126.68, QED 0.07
Compound (SMILES): COc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(F)cc3)n2)ccc1OC(C)=O
InChIKey: OLDACUFWYYQUIR-PJQLUOCWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 in rat abdominal macrophages assessed as PGE2 production pretreated for 30 mins followed by addition of 10 uM arachidonic acid as substrate for 20 mins by EIA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 611.67, ALogP 4.76, HBA 11, HBD 0, PSA 126.68, QED 0.08
Compound (SMILES): COc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(C)cc3)n2)ccc1OC(C)=O
InChIKey: BRAOJDACTFDIIY-LZYBPNLTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 in rat abdominal macrophages assessed as PGE2 production pretreated for 30 mins followed by addition of 10 uM arachidonic acid as substrate for 20 mins by EIA
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 607.71, ALogP 4.93, HBA 11, HBD 0, PSA 126.68, QED 0.08
Compound (SMILES): COc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccccc3)n2)ccc1OC(C)=O
InChIKey: LFNCNQHHAWBDBV-MHWRWJLKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 in rat abdominal macrophages assessed as PGE2 production pretreated for 30 mins followed by addition of 10 uM arachidonic acid as substrate for 20 mins by EIA
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 593.68, ALogP 4.62, HBA 11, HBD 0, PSA 126.68, QED 0.08
Compound (SMILES): COc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(C(F)(F)F)cc3)n2)ccc1OC(C)=O
InChIKey: QCQNYEWJKHKGMR-PJQLUOCWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 in rat abdominal macrophages assessed as PGE2 production pretreated for 30 mins followed by addition of 10 uM arachidonic acid as substrate for 20 mins by EIA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 661.68, ALogP 5.64, HBA 11, HBD 0, PSA 126.68, QED 0.07
Compound (SMILES): COc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccccc3)n2)ccc1O
InChIKey: RJORLIKQLPCURR-OQLLNIDSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 in rat abdominal macrophages assessed as PGE2 production pretreated for 30 mins followed by addition of 10 uM arachidonic acid as substrate for 20 mins by EIA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 551.65, ALogP 4.4, HBA 10, HBD 1, PSA 120.61, QED 0.13
Compound (SMILES): COc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(C(F)(F)F)cc3)n2)ccc1O
InChIKey: MAAOJFYIDNGUHF-LNKIKWGQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 in rat abdominal macrophages assessed as PGE2 production pretreated for 30 mins followed by addition of 10 uM arachidonic acid as substrate for 20 mins by EIA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 619.64, ALogP 5.42, HBA 10, HBD 1, PSA 120.61, QED 0.11
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(SCCCOC(=O)/C=C/c3ccccc3)nn2-c2ccc(Br)cc2)cc1
InChIKey: SGNXHARFXHAOIS-CAOOACKPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 in rat abdominal macrophages assessed as PGE2 production pretreated for 30 mins followed by addition of 10 uM arachidonic acid as substrate for 20 mins by EIA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 598.54, ALogP 5.84, HBA 8, HBD 0, PSA 91.15, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(SCCOC(=O)/C=C/c3ccccc3)nn2-c2ccc(Br)cc2)cc1
InChIKey: SNDNGILJVVLUQG-GIDUJCDVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 in rat abdominal macrophages assessed as PGE2 production pretreated for 30 mins followed by addition of 10 uM arachidonic acid as substrate for 20 mins by EIA
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 585.51, ALogP 4.69, HBA 8, HBD 1, PSA 117.17, QED 0.13
Compound (SMILES): CSc1nc(-c2ccc(S(N)(=O)=O)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: VOHQBMBMUOZAMA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 380.88, ALogP 2.96, HBA 6, HBD 1, PSA 90.87, QED 0.7
Compound (SMILES): Nc1nc2c(C(=O)c3cccc([N+](=O)[O-])c3)c[nH]c2c(=O)[nH]1
InChIKey: IQPSOKNRUDYCNS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using immobilized capillary enzyme reactor by on-flow bidimensional liquid chromatography
Measurement: IC50 = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 299.25, ALogP 0.97, HBA 6, HBD 3, PSA 147.77, QED 0.37
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(-n4cc(-c5ncccn5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: ICMWNXPTNGLMIP-SQZQCAMUSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 3.48 nM (pChEMBL 8.460000038146973)
Descriptors: MW 463.46, ALogP -1.07, HBA 13, HBD 4, PSA 181.68, QED 0.28
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(-n4cc(-c5cnccn5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: DZTUPIZQCDGCMW-BLXGYRAMSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 463.46, ALogP -1.07, HBA 13, HBD 4, PSA 181.68, QED 0.28
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(-n4cc(-c5cnn(C)c5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: OUYJFFRTPCMVDB-QKZATRHHSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 465.48, ALogP -1.12, HBA 13, HBD 4, PSA 173.72, QED 0.28
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(-n4cc(-c5ccco5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: ZDYHFVVGQRVNLG-BLXGYRAMSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 451.45, ALogP -0.26, HBA 12, HBD 4, PSA 169.04, QED 0.32
Compound (SMILES): C[C@@](O)(c1cccc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1)C(F)(F)F
InChIKey: IIJVSKWKBSNBCJ-AOYPEHQESA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human GKRP by surface plasmon resonance analysis
Measurement: Kd = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 566.07, ALogP 7.16, HBA 4, HBD 2, PSA 66.4, QED 0.25
Compound (SMILES): C[C@](O)(c1cccc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1)C(F)(F)F
InChIKey: IIJVSKWKBSNBCJ-RSXGOPAZSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human GKRP by surface plasmon resonance analysis
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 566.07, ALogP 7.16, HBA 4, HBD 2, PSA 66.4, QED 0.25
Compound (SMILES): C[C@@](O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1)C(F)(F)F
InChIKey: MBAGUBQPZLMGBR-ILBGXUMGSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human GKRP by surface plasmon resonance analysis
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 567.05, ALogP 6.56, HBA 5, HBD 2, PSA 79.29, QED 0.27
Compound (SMILES): C[C@](O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1)C(F)(F)F
InChIKey: MBAGUBQPZLMGBR-NOZRDPDXSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human GKRP by surface plasmon resonance analysis
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 567.05, ALogP 6.56, HBA 5, HBD 2, PSA 79.29, QED 0.27
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1
InChIKey: CNKIRALQQHARGB-XMMPIXPASA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human GKRP by surface plasmon resonance analysis
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 513.08, ALogP 6.02, HBA 5, HBD 2, PSA 79.29, QED 0.32
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4c(F)cccc4Cl)sc23)c1
InChIKey: MURUMLKNGZQLAO-DEOSSOPVSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human GKRP by surface plasmon resonance analysis
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 531.07, ALogP 6.15, HBA 5, HBD 2, PSA 79.29, QED 0.3
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ccc4Cl)sc23)c1
InChIKey: HVYUHSHGTJVIRH-QHCPKHFHSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human GKRP by surface plasmon resonance analysis
Measurement: Kd = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 529.09, ALogP 4.99, HBA 7, HBD 3, PSA 118.2, QED 0.31
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)c(F)cc4Cl)sc23)c1
InChIKey: QNKGCEXCZJKHPH-QFIPXVFZSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human GKRP by surface plasmon resonance analysis
Measurement: Kd = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 547.08, ALogP 5.13, HBA 7, HBD 3, PSA 118.2, QED 0.3
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4cc(N)ncc4Cl)sc23)c1
InChIKey: RYKXFQZROPRKSX-HSZRJFAPSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human GKRP by surface plasmon resonance analysis
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 529.09, ALogP 4.99, HBA 7, HBD 3, PSA 118.2, QED 0.31
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ncc4Cl)sc23)c1
InChIKey: IPVRCFZXAYJSOI-NRFANRHFSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human GKRP by surface plasmon resonance analysis
Measurement: Kd = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 530.08, ALogP 4.39, HBA 8, HBD 3, PSA 131.09, QED 0.32
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4c(Cl)cnc(N)c4F)sc23)c1
InChIKey: FBKAQPKUCXZNGQ-QFIPXVFZSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human GKRP by surface plasmon resonance analysis
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 547.08, ALogP 5.13, HBA 7, HBD 3, PSA 118.2, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCCCC(=O)NO)cc3c2[nH]c2ccccc23)cc1
InChIKey: OICBIYUMFIKTLO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.45, ALogP 3.41, HBA 5, HBD 4, PSA 116.34, QED 0.21
Compound (SMILES): COc1ccc(-c2nc(NC(=O)NCCC(=O)NO)cc3c2[nH]c2ccccc23)cc1
InChIKey: DAUZZOOVIRGMJX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 419.44, ALogP 3.41, HBA 5, HBD 5, PSA 128.37, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(NC(=O)NCCCC(=O)NO)cc3c2[nH]c2ccccc23)cc1
InChIKey: XJGWDJIBLGZJOF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 433.47, ALogP 3.8, HBA 5, HBD 5, PSA 128.37, QED 0.17
Compound (SMILES): COc1ccc(-c2nc(NC(=O)NCCCCC(=O)NO)cc3c2[nH]c2ccccc23)cc1
InChIKey: WUQQUVVYQPAQAO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 447.5, ALogP 4.19, HBA 5, HBD 5, PSA 128.37, QED 0.16
Compound (SMILES): COc1ccc(-c2nc(NC(=O)NCCCC(=O)NO)cc3c4ccccc4n(C)c23)cc1
InChIKey: AYZYYWKVKCHUAH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 447.5, ALogP 3.81, HBA 6, HBD 4, PSA 117.51, QED 0.2
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: LQNPWLVTDAGCTJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in HEK293 cells assessed as calcium signalling by fura 2-based digital epifluorescence microscopy
Measurement: EC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 439.56, ALogP 3.73, HBA 4, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1
InChIKey: WIPAPINPNZHXBZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in HEK293 cells assessed as calcium signalling by fura 2-based digital epifluorescence microscopy
Measurement: EC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 494.64, ALogP 3.42, HBA 5, HBD 2, PSA 81.75, QED 0.53
Compound (SMILES): COc1ccnc(C2CC2COc2nc(Cl)c(C)c(NCc3sc(C)nc3C)n2)c1
InChIKey: BLZPOYBGBMGUFA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) by IMAP assay
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 445.98, ALogP 4.71, HBA 8, HBD 1, PSA 82.05, QED 0.5
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCC3CC3c3cn(C)cn3)nc(Cl)c2C)s1
InChIKey: RRRWGGNSFDQDHO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) by IMAP assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 418.95, ALogP 4.04, HBA 8, HBD 1, PSA 77.75, QED 0.58
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCC3CC3c3ccc4ccccc4n3)nc(Cl)c2C)s1
InChIKey: GUEJPHBZVNDVDW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) by IMAP assay
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 466.01, ALogP 5.85, HBA 7, HBD 1, PSA 72.82, QED 0.34
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCC3CC3c3ccc4ncccc4n3)nc(Cl)c2C)s1
InChIKey: ZDOKRJVXXSMTQX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) by IMAP assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 467, ALogP 5.25, HBA 8, HBD 1, PSA 85.71, QED 0.37
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCC3CC3c3ccncc3)nc(Cl)c2C)s1
InChIKey: ZWNVQEUYBPXKNJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) by IMAP assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 415.95, ALogP 4.7, HBA 7, HBD 1, PSA 72.82, QED 0.56
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCC3CC3c3cncn3C)nc(Cl)c2C)s1
InChIKey: DWBQURIBJNXZJR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) by IMAP assay
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 418.95, ALogP 4.04, HBA 8, HBD 1, PSA 77.75, QED 0.58
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCC3CC3c3ccc(C#N)cn3)nc(Cl)c2C)s1
InChIKey: LGAGQDRHVWGBON-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) by IMAP assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 440.96, ALogP 4.57, HBA 8, HBD 1, PSA 96.61, QED 0.54
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCC3CC3c3ncccn3)nc(Cl)c2C)s1
InChIKey: QQBPTGOPJQLVTM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) by IMAP assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 416.94, ALogP 4.1, HBA 8, HBD 1, PSA 85.71, QED 0.58
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCC3CC3C3CCCN3C)nc(Cl)c2C)s1
InChIKey: KCVSSWIVRALAID-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) by IMAP assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 422, ALogP 4.23, HBA 7, HBD 1, PSA 63.17, QED 0.67
Compound (SMILES): Clc1cc(Cl)n2nccc2n1
InChIKey: JMTFWCYVZOFHLR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) by IMAP assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 188.02, ALogP 2.04, HBA 3, HBD 0, PSA 30.19, QED 0.59
Compound (SMILES): Cc1nc(C)c(CNc2cc(Cl)nc3ccnn23)s1
InChIKey: FTTQXQQDHKGVJR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) by IMAP assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 293.78, ALogP 3.07, HBA 6, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@@H]1C(=O)NCCCCCCNC(=O)OC(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: DNVSPOULYYBPLY-WUHZNUJESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in CHO-FlpIn cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 567.73, ALogP 3.81, HBA 7, HBD 3, PSA 109.36, QED 0.31
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@@H]1C(=O)NCCCCCCN)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5.Cl.Cl
InChIKey: AGHYRDXIWABZOH-CGBQWWFNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in CHO-FlpIn cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 467.61, ALogP 2.25, HBA 6, HBD 3, PSA 97.05, QED 0.4
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1C(=O)NCCCCCCNC(=O)OC(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: ZJWLLKDFIVSMLY-WUHZNUJESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in CHO-FlpIn cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 569.74, ALogP 4.04, HBA 7, HBD 3, PSA 109.36, QED 0.39
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1C(=O)NCCCCCCN)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5.Cl.Cl
InChIKey: DKKZOBLVKGLPBV-CGBQWWFNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in CHO-FlpIn cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 469.63, ALogP 2.47, HBA 6, HBD 3, PSA 97.05, QED 0.51
Compound (SMILES): CO[C@]12C=C[C@@]3([C@@H]4C(=O)N(CCCCCCNC(=O)OC(C)(C)C)C(=O)[C@@H]41)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: WXDLWTYKSQMFDU-HCKJFIJVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in CHO-FlpIn cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 593.72, ALogP 3.29, HBA 8, HBD 2, PSA 117.64, QED 0.27
Compound (SMILES): CO[C@]12C=C[C@@]3([C@@H]4C(=O)N(CCCCCCN)C(=O)[C@@H]41)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5.Cl.Cl
InChIKey: SIYYPHKKIUALGE-AGVJYFIKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in CHO-FlpIn cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 493.6, ALogP 1.73, HBA 7, HBD 2, PSA 105.33, QED 0.34
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1C(=O)NCCCCCCNC(=O)CCN1C(=O)c4cccc5c(N)ccc(c45)C1=O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: XPBZHVDGZAEQBI-SYHAIWAFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human KOR expressed in CHO-FlpIn cell membranes assessed as inhibition of ICI199441-induced ERK phosphorylation after 30 mins by Gaddum-Schild plot analysis
Measurement: Kd = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 735.88, ALogP 4.05, HBA 9, HBD 4, PSA 163.53, QED 0.12
Compound (SMILES): O=C(OC12CC3CC(CC(C3)C1)C2)c1cc(N(O)C2CCCO2)on1
InChIKey: RBIHMUOXQAQWPQ-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX1 assessed as reduction in linoleic acid oxidation measured every 10 s for 10 mins by spectrophotometry analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.4, ALogP 3.13, HBA 7, HBD 1, PSA 85.03, QED 0.66
Compound (SMILES): O=C(OC1C2CC3CC(C2)CC1C3)c1cc(N(O)C2CCCO2)on1
InChIKey: PCGHCAHBDRIWKK-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX1 assessed as reduction in linoleic acid oxidation measured every 10 s for 10 mins by spectrophotometry analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.4, ALogP 2.99, HBA 7, HBD 1, PSA 85.03, QED 0.66
Compound (SMILES): O=C(OCCC12CC3CC(CC(C3)C1)C2)c1cc(N(O)C2CCCO2)on1
InChIKey: RNHOAJFMWVCHFT-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX1 assessed as reduction in linoleic acid oxidation measured every 10 s for 10 mins by spectrophotometry analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 376.45, ALogP 3.77, HBA 7, HBD 1, PSA 85.03, QED 0.6
Compound (SMILES): CC12CC3CC(C)(C1)CC(OC(=O)c1cc(N(O)C4CCCO4)on1)(C3)C2
InChIKey: OLTPWQFELARKMH-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX1 assessed as reduction in linoleic acid oxidation measured every 10 s for 10 mins by spectrophotometry analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.45, ALogP 3.91, HBA 7, HBD 1, PSA 85.03, QED 0.63
Compound (SMILES): O=C(OCC12CC3CC(CC(C3)C1)C2)c1cc(N(O)C2CCCO2)on1
InChIKey: ATRRNMVKSDCRIY-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX1 assessed as reduction in linoleic acid oxidation measured every 10 s for 10 mins by spectrophotometry analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.43, ALogP 3.38, HBA 7, HBD 1, PSA 85.03, QED 0.63
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: QQYMUURPGPFRCN-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in HEK293 cells assessed as calcium signalling by fura 2-based digital epifluorescence microscopy
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 501.63, ALogP 4.96, HBA 4, HBD 3, PSA 87.3, QED 0.31
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: AZSDHWFPKGACIF-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in HEK293 cells assessed as calcium signalling by fura 2-based digital epifluorescence microscopy
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 519.62, ALogP 5.1, HBA 4, HBD 3, PSA 87.3, QED 0.3
Compound (SMILES): Cc1ccc(CNS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIKey: HWMSHCFWZKEFNB-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in HEK293 cells assessed as calcium signalling by fura 2-based digital epifluorescence microscopy
Measurement: EC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 515.66, ALogP 5.27, HBA 4, HBD 3, PSA 87.3, QED 0.29
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIKey: VZKJWIXECZKRDW-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in HEK293 cells assessed as calcium signalling by fura 2-based digital epifluorescence microscopy
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 531.66, ALogP 4.97, HBA 5, HBD 3, PSA 96.53, QED 0.28
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: ZENOLVYNRQUNLL-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in HEK293 cells assessed as calcium signalling by fura 2-based digital epifluorescence microscopy
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.58, ALogP 5.41, HBA 3, HBD 3, PSA 70.23, QED 0.33
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: VFFXUCXUGNMFGM-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in HEK293 cells assessed as calcium signalling by fura 2-based digital epifluorescence microscopy
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 487.61, ALogP 5.28, HBA 4, HBD 3, PSA 87.3, QED 0.32
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: XFSFFWVLTGHLIO-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in HEK293 cells assessed as calcium signalling by fura 2-based digital epifluorescence microscopy
Measurement: EC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 515.66, ALogP 5, HBA 4, HBD 3, PSA 87.3, QED 0.29
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: VCENJVOGTFFANG-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in HEK293 cells assessed as calcium signalling by fura 2-based digital epifluorescence microscopy
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.61, ALogP 5.45, HBA 3, HBD 3, PSA 70.23, QED 0.31
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: QZUSZMSVUPXOTE-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in HEK293 cells assessed as calcium signalling by fura 2-based digital epifluorescence microscopy
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 491.59, ALogP 4.55, HBA 5, HBD 3, PSA 100.44, QED 0.33
Compound (SMILES): C=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: QZEFIPVIKZTJGM-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in HEK293 cells assessed as calcium signalling by fura 2-based digital epifluorescence microscopy
Measurement: EC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 451.57, ALogP 3.94, HBA 4, HBD 3, PSA 87.3, QED 0.37
Compound (SMILES): CCCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: KSSHZHBGLVRIMT-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in HEK293 cells assessed as calcium signalling by fura 2-based digital epifluorescence microscopy
Measurement: EC50 = 175.7 nM (pChEMBL 6.75)
Descriptors: MW 453.59, ALogP 4.17, HBA 4, HBD 3, PSA 87.3, QED 0.47
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: ZPBPMWGVRDLURO-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in HEK293 cells assessed as calcium signalling by fura 2-based digital epifluorescence microscopy
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 467.62, ALogP 4.41, HBA 4, HBD 3, PSA 87.3, QED 0.45
Compound (SMILES): COC(C)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccc(F)cc3)CC2)c(F)c1
InChIKey: JQXZHDOSMUZLML-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 514.59, ALogP 4.71, HBA 5, HBD 0, PSA 66.92, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc(N)cc3F)CC2)c1
InChIKey: DAPKZHQMEQRNPY-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in Saccharomyces cerevisiae by beta-galactosidase reporter assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.53, ALogP 3.58, HBA 5, HBD 1, PSA 83.71, QED 0.59
Compound (SMILES): CC(C)C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N21
InChIKey: BCZFDPQIRPGIJS-UFYCRDLUSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate measured at 30 to 120 mins by microplate scintillation and luminescence counting analysis
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 439.56, ALogP 3.63, HBA 4, HBD 2, PSA 91.5, QED 0.7
Compound (SMILES): CC(C)C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N21
InChIKey: ZABODVDQHQNZFF-ULQDDVLXSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate measured at 30 to 120 mins by microplate scintillation and luminescence counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 2.37, HBA 3, HBD 3, PSA 102.5, QED 0.74
Compound (SMILES): CC(C)C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N21
InChIKey: HYYBIHWTRYIMCY-UFYCRDLUSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate measured at 30 to 120 mins by microplate scintillation and luminescence counting analysis
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 438.57, ALogP 3.2, HBA 3, HBD 3, PSA 94.3, QED 0.67
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](C)NC(=O)[C@@H]1C3
InChIKey: XDVXQQDQFWVCAU-GOPGUHFVSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate measured at 30 to 120 mins by microplate scintillation and luminescence counting analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 355.44, ALogP 2.54, HBA 3, HBD 2, PSA 74.43, QED 0.89
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](C)NC(=O)[C@H]1C3
InChIKey: XDVXQQDQFWVCAU-MZPVMMEZSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate measured at 30 to 120 mins by microplate scintillation and luminescence counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 2.54, HBA 3, HBD 2, PSA 74.43, QED 0.89
Compound (SMILES): COc1cc2[nH]c3c(c2cc1OC)C[C@H]1C(=O)N[C@@H](C)C(=O)N1[C@H]3CC(C)C
InChIKey: TUPQWFMUKKBKJL-UVBJJODRSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate measured at 30 to 120 mins by microplate scintillation and luminescence counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.46, ALogP 2.54, HBA 4, HBD 2, PSA 83.66, QED 0.85