lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c[nH]c2c(Nc3ccccc3OC(C)C)ncc(C(=O)N3CCOCC3)c12
InChIKey: HEGRYZZKOBXYNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant cannabinoid CB1 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.48, ALogP 3.87, HBA 5, HBD 2, PSA 79.48, QED 0.69
Compound (SMILES): c1cc2cc(-c3ccc(-c4cc(N5CCOCC5)nc(N5CCOCC5)n4)o3)ccc2[nH]1
InChIKey: GMJMQUKKDXKWQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase in human HeLa cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 3.56, HBA 7, HBD 1, PSA 79.65, QED 0.53
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)c(C)cn1
InChIKey: HMHCXYKWVOBPPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55960 from human cloned CB1 receptor after 120 mins by scintillation spectroscopy
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 305.42, ALogP 2.6, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCCC3)c12
InChIKey: FAUSTTMLUSMDPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant cannabinoid CB1 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.84, ALogP 4.5, HBA 3, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): COc1cc(-c2cccc(-c3ccnc(N4CCOCC4)n3)n2)cc(OC)c1O
InChIKey: VEEBKEZYGPCSNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase in human HeLa cells by ELISA
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 394.43, ALogP 2.77, HBA 8, HBD 1, PSA 89.83, QED 0.71
Compound (SMILES): COc1cc(-c2cn(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cn2)cc(OC)c1O
InChIKey: BEQAGKWUABUSFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase in human HeLa cells by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 469.5, ALogP 1.12, HBA 12, HBD 1, PSA 120.12, QED 0.56
Compound (SMILES): COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(OC)c1O
InChIKey: XYCSUHCWBVIYOT-FYJGNVAPSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase in human HeLa cells by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 445.48, ALogP 0.71, HBA 12, HBD 2, PSA 126.69, QED 0.46
Compound (SMILES): CCC(C)(C)C(=O)Nc1ccc(C)c(CN2CCOCC2)n1
InChIKey: JOOBCYBSTJTGPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55960 from human cloned CB2 receptor after 60 mins by scintillation spectroscopy
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 305.42, ALogP 2.6, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)cc(C)n1
InChIKey: VZUJLUOMSWRIQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55960 from human cloned CB2 receptor after 60 mins by scintillation spectroscopy
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 305.42, ALogP 2.6, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): Cc1c(C(=O)N(C(C)C)[C@@H]2CCNC2)ccc(Cl)c1Cl
InChIKey: WDVSSBLBRVMZEM-LLVKDONJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 315.24, ALogP 3.51, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)cc1
InChIKey: GGEWDGSDLZRPAR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.5, ALogP 6.13, HBA 3, HBD 1, PSA 47.56, QED 0.5
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(OC(C)C)cc3)cc2)cc1
InChIKey: OHONHHXDCRUFGB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 389.5, ALogP 6.13, HBA 3, HBD 1, PSA 47.56, QED 0.53
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3cccc(Oc4ccccc4)c3)cc2)cc1
InChIKey: DHWLHEZSZUAUCO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 423.51, ALogP 7.14, HBA 3, HBD 1, PSA 47.56, QED 0.34
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)CC)cc3)cc2)cc1
InChIKey: ZUEHUXGLIMQQDX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 403.52, ALogP 6.52, HBA 3, HBD 1, PSA 47.56, QED 0.44
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(OC(C)C)cc3)nc2)cc1
InChIKey: DLTLJLULXOGJLO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 390.48, ALogP 5.53, HBA 4, HBD 1, PSA 60.45, QED 0.58
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3cccc(Oc4ccccc4)c3)nc2)cc1
InChIKey: IMNLLULRLRVSSI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 424.5, ALogP 6.53, HBA 4, HBD 1, PSA 60.45, QED 0.37
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCNc2cncc(Cl)n2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: PUAHOGRCDQZHHA-XMMPIXPASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 565.12, ALogP 4.88, HBA 8, HBD 1, PSA 83.06, QED 0.33
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCNc2cncc(OC)n2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: XBIUSFLVEVUSLU-RUZDIDTESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 560.7, ALogP 4.23, HBA 9, HBD 1, PSA 92.29, QED 0.33
Compound (SMILES): COc1cc(-c2cn(-c3nccc(N4CCOCC4)n3)cn2)cc(OC)c1O
InChIKey: PLRKVVDKXWZQDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase in human HeLa cells by ELISA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 383.41, ALogP 1.89, HBA 9, HBD 1, PSA 94.76, QED 0.71
Compound (SMILES): CCc1cnc(NC(=O)C(C)(C)CC)cc1CN1CCOCC1
InChIKey: YUXHSFFVUBPHAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55960 from human cloned CB1 receptor after 120 mins by scintillation spectroscopy
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 319.45, ALogP 2.85, HBA 4, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)c(C#N)cn1
InChIKey: ZLNCKCGHGNMTJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55960 from human cloned CB2 receptor after 60 mins by scintillation spectroscopy
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 316.41, ALogP 2.16, HBA 5, HBD 1, PSA 78.25, QED 0.9
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIKey: MOXIYARTZKLEBO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 423.51, ALogP 7.14, HBA 3, HBD 1, PSA 47.56, QED 0.34
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)CCC)cc3)cc2)cc1
InChIKey: SLUJFMNQYLRPPU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 417.55, ALogP 6.91, HBA 3, HBD 1, PSA 47.56, QED 0.39
Compound (SMILES): CCCCC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(OCCC)cc3)cc2)cc1
InChIKey: OLXZHWDLQVSTGZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.58, ALogP 7.3, HBA 3, HBD 1, PSA 47.56, QED 0.35
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCCCC3)c12
InChIKey: UAZJIHKIKOFYKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant cannabinoid CB1 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.87, ALogP 4.89, HBA 3, HBD 2, PSA 61.02, QED 0.69
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCCCCC3)c12
InChIKey: RDFKTYTWUPAVOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant cannabinoid CB1 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.9, ALogP 5.28, HBA 3, HBD 2, PSA 61.02, QED 0.65
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(C(F)(F)F)c3)ncc(C(=O)N3CCOCC3)c12
InChIKey: GQOWRGJDUDQRIR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant cannabinoid CB1 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.39, ALogP 4.11, HBA 4, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): COc1cc(-c2nc(-c3ccnc(N4CCOCC4)n3)cs2)cc(OC)c1O
InChIKey: HACJQYMPFROOOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase in human HeLa cells by ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 400.46, ALogP 2.83, HBA 9, HBD 1, PSA 89.83, QED 0.7
Compound (SMILES): COc1cc(-c2csc(-c3ccnc(N4CCOCC4)n3)n2)cc(OC)c1O
InChIKey: LIXPHSWBUVFNRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase in human HeLa cells by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 400.46, ALogP 2.83, HBA 9, HBD 1, PSA 89.83, QED 0.7
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)cc1
InChIKey: XXJLQMJCKKIIFA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 437.54, ALogP 6.92, HBA 3, HBD 1, PSA 47.56, QED 0.33
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)nc2)cc1
InChIKey: MPXDACBIPNMNOF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 438.53, ALogP 6.32, HBA 4, HBD 1, PSA 60.45, QED 0.35
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)CC)cc3)cn2)cc1
InChIKey: DPOSUPYMANQIIJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 404.51, ALogP 5.92, HBA 4, HBD 1, PSA 60.45, QED 0.48
Compound (SMILES): Cc1cn(C)c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c12
InChIKey: WBVXNTIOPAQNPN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant cannabinoid CB1 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.87, ALogP 3.75, HBA 5, HBD 1, PSA 59.39, QED 0.75
Compound (SMILES): Cn1ccc2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c21
InChIKey: VARGWBUXBMFVJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant cannabinoid CB1 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.84, ALogP 3.44, HBA 5, HBD 1, PSA 59.39, QED 0.77
Compound (SMILES): COc1cc(-c2ccc(-c3ccnc(N4CCOCC4)n3)o2)cc(OC)c1O
InChIKey: HCRGRNXZXJGHHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase in human HeLa cells by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 383.4, ALogP 2.96, HBA 8, HBD 1, PSA 90.08, QED 0.72
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)c(N)cn1
InChIKey: QYAFAVRFPBBCLT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55960 from human cloned CB2 receptor after 60 mins by scintillation spectroscopy
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 306.41, ALogP 1.87, HBA 5, HBD 2, PSA 80.48, QED 0.87
Compound (SMILES): O=C(NC1CCNCC1)c1ccc2ccccc2c1
InChIKey: CMGOBJCRHLBLJP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 254.33, ALogP 2.32, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): Cc1c(C(=O)N(CC(C)(C)C)[C@H]2CCNC2)ccc(Cl)c1Cl
InChIKey: JVIKPFIJPCEZJS-LBPRGKRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 343.3, ALogP 4.15, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccccc2c1)[C@@H]1CCNC1
InChIKey: MOEMPBAHOJKXBG-MRXNPFEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 304.42, ALogP 1.96, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): Cc1c(CN([C@@H]2CCNC2)S(C)(=O)=O)ccc2cc(F)ccc12
InChIKey: LNIDNIKEDAQTOW-MRXNPFEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 336.43, ALogP 2.41, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(C(=O)c4ccccc4)cc3)cc2)cc1
InChIKey: RIQQCLOPZLQSKX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 435.52, ALogP 6.57, HBA 3, HBD 1, PSA 55.4, QED 0.33
Compound (SMILES): COCCc1ccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)cc1
InChIKey: NWGBBWJTHKXIFA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC2 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.5, ALogP 5.53, HBA 3, HBD 1, PSA 47.56, QED 0.55
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)C(C)C)cc3)cn2)cc1
InChIKey: HXPDGARYOTZGOE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 418.54, ALogP 6.16, HBA 4, HBD 1, PSA 60.45, QED 0.45
Compound (SMILES): Cn1ccc2c(Nc3cccc(Cl)c3)ncc(Br)c21
InChIKey: JFIOFXPCIFBCIW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at cannabinoid CB1 receptor at rat cerebellum by GTPgammaS binding assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.62, ALogP 4.73, HBA 3, HBD 1, PSA 29.85, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1
InChIKey: WYJCYXOCHXWTHG-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization incubated 10 mins prior to urotensin2 stimulation measured after 10 mins by fluorometric analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 418.54, ALogP 3.73, HBA 4, HBD 3, PSA 77.49, QED 0.57
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KCYDLXWKBUOGOM-SKGSPYGFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 922.15, ALogP 2.29, HBA 10, HBD 9, PSA 259.5, QED 0.07
Compound (SMILES): COc1cc(-c2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc(OC)c1O
InChIKey: UWALXXDIVYDBPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase in human HeLa cells by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 468.51, ALogP 2.8, HBA 10, HBD 1, PSA 102.55, QED 0.58
Compound (SMILES): Oc1ccc(-c2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1
InChIKey: UWAZUBOXSUDFIR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase in human HeLa cells by ELISA
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 408.46, ALogP 2.78, HBA 8, HBD 1, PSA 84.09, QED 0.71
Compound (SMILES): Cc1cnc(NC(=O)C(C)(C)C)cc1CN1CCOCC1
InChIKey: QJLZKNFBWRBWEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55960 from human cloned CB2 receptor after 60 mins by scintillation spectroscopy
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 291.4, ALogP 2.21, HBA 4, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): CCCN(C(=O)c1ccc2ccccc2c1)C1CCNCC1
InChIKey: KPOGSLKDEJXGPM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 296.41, ALogP 3.44, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): O=C(c1ccc2ccccc2c1)N(C1CCC1)C1CCNCC1
InChIKey: AZTPZTRJVCAAMX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 308.43, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC(C)N(C(=O)c1ccc2ccccc2c1)[C@@H]1CCNC1
InChIKey: ZQHFQDYTXXQENI-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 282.39, ALogP 3.05, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccccc2c1)C1CCNCC1
InChIKey: HZPZVEJWTPAYPU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 318.44, ALogP 2.35, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(-c4c(O)ccc5c4CCCC5)cc3)cc2)cc1
InChIKey: GVMSBKHRTUUAPS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 477.6, ALogP 7.59, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)C(C)C)cc3)cc2)cc1
InChIKey: HQBFQVIUPTYFMW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 417.55, ALogP 6.77, HBA 3, HBD 1, PSA 47.56, QED 0.42
Compound (SMILES): C=CCCCCOc1cc(OC)ccc1S(=O)(=O)N(CCCCC=C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: YRGKHPCCNGDRSX-JUEJHQCOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 686.87, ALogP 5.24, HBA 9, HBD 2, PSA 132.86, QED 0.13
Compound (SMILES): C=CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OC)cc1OCCCC=C
InChIKey: OCCXDZCVCRGKNC-BFXVHNKESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 672.84, ALogP 4.85, HBA 9, HBD 2, PSA 132.86, QED 0.15
Compound (SMILES): C=CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OC)cc1OCCC=C
InChIKey: KVBJLSHFPVVAPU-BCQBCCTLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 658.81, ALogP 4.46, HBA 9, HBD 2, PSA 132.86, QED 0.17
Compound (SMILES): C=CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OC)cc1OCC=C
InChIKey: BJOKVXKYQNWVOS-GKKCRNPISA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 644.79, ALogP 4.07, HBA 9, HBD 2, PSA 132.86, QED 0.18
Compound (SMILES): C=CCCCCOc1cc(OC)ccc1S(=O)(=O)N(CC=C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: PEUMBNRZJKVONR-GKKCRNPISA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 644.79, ALogP 4.07, HBA 9, HBD 2, PSA 132.86, QED 0.18
Compound (SMILES): C=CCCCOc1cc(OC)ccc1S(=O)(=O)N(CC=C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: QGDFPFVWJWQHNQ-VOFGOOHBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 630.76, ALogP 3.68, HBA 9, HBD 2, PSA 132.86, QED 0.2
Compound (SMILES): C=CCCOc1cc(OC)ccc1S(=O)(=O)N(CC=C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: ZOQNQJASZAYUOG-ZLBJCVPKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 616.73, ALogP 3.29, HBA 9, HBD 2, PSA 132.86, QED 0.22
Compound (SMILES): C=CCOc1cc(OC)ccc1S(=O)(=O)N(CC=C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: GKPIOXJPMSUIFL-HSAOYSSLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 602.71, ALogP 2.9, HBA 9, HBD 2, PSA 132.86, QED 0.3
Compound (SMILES): COc1ccc2c(c1)OCCCC/C=C\CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: WWNPFAANLOAHOU-HJGBNPGSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 658.81, ALogP 4.43, HBA 9, HBD 2, PSA 132.86, QED 0.4
Compound (SMILES): COc1ccc2c(c1)OCCCCCCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: RMTJFBGMEPVVGM-BCQBCCTLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 660.83, ALogP 4.66, HBA 9, HBD 2, PSA 132.86, QED 0.42
Compound (SMILES): COc1ccc2c(c1)OCCCC/C=C\CCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: GVFUVCCZDCIYNB-BRCZMWCXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.082 nM (pChEMBL 10.09000015258789)
Descriptors: MW 644.79, ALogP 4.04, HBA 9, HBD 2, PSA 132.86, QED 0.41
Compound (SMILES): COc1ccc2c(c1)OCCCCCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: JNIHRKHVDUSRFC-GKKCRNPISA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 646.8, ALogP 4.27, HBA 9, HBD 2, PSA 132.86, QED 0.43
Compound (SMILES): COc1ccc2c(c1)OCC/C=C\CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: ZQJBDIZBNGQJDT-ZMJCUMBHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 630.76, ALogP 3.65, HBA 9, HBD 2, PSA 132.86, QED 0.42
Compound (SMILES): COc1ccc2c(c1)OCCCCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: XZXHNGKWVNDCLC-VOFGOOHBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 632.78, ALogP 3.88, HBA 9, HBD 2, PSA 132.86, QED 0.45
Compound (SMILES): COc1ccc2c(c1)OC/C=C\CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: SHDXBRHKJBXVOE-ZMHNVDSDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 616.73, ALogP 3.26, HBA 9, HBD 2, PSA 132.86, QED 0.43
Compound (SMILES): CCN1CCN(c2cccc3c2[C@H]2CCC[C@H](c4ccc(OC)c(OC)c4)N2C3=O)CC1
InChIKey: XXLZOSHJTIIOHX-IFMALSPDSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 435.57, ALogP 4.27, HBA 5, HBD 0, PSA 45.25, QED 0.7
Compound (SMILES): COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(OC)c1OC
InChIKey: JBRKGAIVRLOFRY-HYARGMPZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase in human HeLa cells by ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 459.51, ALogP 1.02, HBA 12, HBD 1, PSA 115.69, QED 0.45
Compound (SMILES): CCCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)c(C)cn1
InChIKey: QZIONUOYWZONRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55960 from human cloned CB2 receptor after 60 mins by scintillation spectroscopy
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 319.45, ALogP 2.99, HBA 4, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): CCC1(C(=O)Nc2cc(CN3CCOCC3)c(C)cn2)CC1
InChIKey: BZGJXNGJNPKUIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55960 from human cloned CB2 receptor after 60 mins by scintillation spectroscopy
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 303.41, ALogP 2.35, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): CCC1(C(=O)Nc2cc(CN3CCOCC3)c(C)cn2)CCC1
InChIKey: NRDHQJDUDWUWNM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55960 from human cloned CB2 receptor after 60 mins by scintillation spectroscopy
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 317.43, ALogP 2.74, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C(c1ccc2ccccc2c1)N(C1CCC1)[C@@H]1CCNC1
InChIKey: IMHRUEORWKDPGA-GOSISDBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 294.4, ALogP 3.2, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): COc1ccc2c(c1)OCCCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: LTLUWDAHYGIOHS-ZLBJCVPKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 618.75, ALogP 3.49, HBA 9, HBD 2, PSA 132.86, QED 0.46
Compound (SMILES): COc1ccc2c(c1)OCCCC/C=C\CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: OTLVIMXDRAAFAE-UUXPTOCDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 616.73, ALogP 3.26, HBA 9, HBD 2, PSA 132.86, QED 0.43
Compound (SMILES): COc1ccc2c(c1)OCCC/C=C\CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: NYXKTTKEHKQLNH-UAZCSNRGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 602.71, ALogP 2.87, HBA 9, HBD 2, PSA 132.86, QED 0.44
Compound (SMILES): COc1ccc2c(c1)OCCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: QXISVZASIYAIRQ-HSAOYSSLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 604.72, ALogP 3.1, HBA 9, HBD 2, PSA 132.86, QED 0.47
Compound (SMILES): COc1ccc2c(c1)OCC/C=C\CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: OVPADMIVRRGECP-LLFYNRROSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 588.68, ALogP 2.48, HBA 9, HBD 2, PSA 132.86, QED 0.45
Compound (SMILES): COc1ccc2c(c1)OCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: MSAPNOBIEOSWMP-ODRUSHIJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 590.7, ALogP 2.71, HBA 9, HBD 2, PSA 132.86, QED 0.48
Compound (SMILES): COc1ccc2c(c1)OC/C=C\CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: RXURENWFZOYDPW-YNZJOPNPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 574.65, ALogP 2.09, HBA 9, HBD 2, PSA 132.86, QED 0.45
Compound (SMILES): COc1ccc2c(c1)OCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: IMVPEXQMZSPDQZ-PNHQUMKHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 576.67, ALogP 2.32, HBA 9, HBD 2, PSA 132.86, QED 0.49
Compound (SMILES): COc1ccc2c(c1)OCCCC/C=C/CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: WWNPFAANLOAHOU-RWHGGMHNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 658.81, ALogP 4.43, HBA 9, HBD 2, PSA 132.86, QED 0.4
Compound (SMILES): COc1ccc2c(c1)OCCC/C=C/CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: PAUIHFDXSPYWNF-CCVCGROFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 644.79, ALogP 4.04, HBA 9, HBD 2, PSA 132.86, QED 0.41
Compound (SMILES): COc1ccc2c(c1)OCCC/C=C\CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: PAUIHFDXSPYWNF-SSJVAFASSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 644.79, ALogP 4.04, HBA 9, HBD 2, PSA 132.86, QED 0.41
Compound (SMILES): C=CCCCCOc1cc(OC)ccc1S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)CC(C)(C)CC=C
InChIKey: PQJCVHDSBMYBNP-JUEJHQCOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 700.89, ALogP 5.48, HBA 9, HBD 2, PSA 132.86, QED 0.14
Compound (SMILES): COc1ccc2c(c1)OCCC/C=C\CCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: ZQPMIVQPQJXWKF-CHHYYVIDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 672.84, ALogP 4.68, HBA 9, HBD 2, PSA 132.86, QED 0.38
Compound (SMILES): COc1ccc2c(c1)OCCC/C=C/CCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: ZQPMIVQPQJXWKF-MMJDKFCVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 672.84, ALogP 4.68, HBA 9, HBD 2, PSA 132.86, QED 0.38
Compound (SMILES): COc1ccc2c(c1)OCCCCCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: DYBIOFGODCQGHH-BCQBCCTLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 674.86, ALogP 4.9, HBA 9, HBD 2, PSA 132.86, QED 0.4
Compound (SMILES): C=CCCCCOc1cc(OC)ccc1S(=O)(=O)N(CC(C)CC=C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: CWMBLJUBLZGJFU-HSMUIPKLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 686.87, ALogP 5.09, HBA 9, HBD 2, PSA 132.86, QED 0.14
Compound (SMILES): COc1ccc2c(c1)OCCC/C=C\CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: ZQTXOGGDJIFYFB-GITDXEGASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 658.81, ALogP 4.29, HBA 9, HBD 2, PSA 132.86, QED 0.4
Compound (SMILES): COc1ccc2c(c1)OCCC/C=C/CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: ZQTXOGGDJIFYFB-XIWPUWHCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 658.81, ALogP 4.29, HBA 9, HBD 2, PSA 132.86, QED 0.4
Compound (SMILES): COc1ccc2c(c1)OCCCCCCC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: GSKRTNPTDULYSS-DZYKHFBGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 660.83, ALogP 4.51, HBA 9, HBD 2, PSA 132.86, QED 0.42
Compound (SMILES): C=CCCCCOc1cc(OC)ccc1S(=O)(=O)N(C[C@@H](C)CC=C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: CWMBLJUBLZGJFU-BOMHYJSHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 686.87, ALogP 5.09, HBA 9, HBD 2, PSA 132.86, QED 0.14
Compound (SMILES): COc1ccc2c(c1)OCCC/C=C\CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: ZQTXOGGDJIFYFB-QVZJXANISA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 658.81, ALogP 4.29, HBA 9, HBD 2, PSA 132.86, QED 0.4
Compound (SMILES): COc1ccc2c(c1)OCCC/C=C/CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: ZQTXOGGDJIFYFB-BEHCGCTHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 658.81, ALogP 4.29, HBA 9, HBD 2, PSA 132.86, QED 0.4
Compound (SMILES): COc1ccc2c(c1)OCCCCCCC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: GSKRTNPTDULYSS-JKNDTBRMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 660.83, ALogP 4.51, HBA 9, HBD 2, PSA 132.86, QED 0.42
Compound (SMILES): Fc1cccc(Cl)c1-c1nc2c3cc(Cl)ccc3c3ccccc3c2[nH]1
InChIKey: WYRMTLFEMAGGSG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 381.24, ALogP 6.98, HBA 1, HBD 1, PSA 28.68, QED 0.31
Compound (SMILES): N#CCCCOc1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: GISCEVADMJJDKN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 461.91, ALogP 6.62, HBA 5, HBD 1, PSA 109.28, QED 0.23
Compound (SMILES): CCOCCn1cc(C(=O)NCc2ccc(Cl)cc2Cl)ccc1=O
InChIKey: NAWKKCKJNQCCAO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 369.25, ALogP 3.12, HBA 4, HBD 1, PSA 60.33, QED 0.76
Compound (SMILES): CCOCCn1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)ccc1=O
InChIKey: FRFOVMCWEGGFDM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.51, ALogP 3.84, HBA 4, HBD 1, PSA 60.33, QED 0.52
Compound (SMILES): Nc1nc2c(s1)CCc1ccc(OCP(=O)(O)O)cc1-2
InChIKey: JEICOWXYDPCIDM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 312.29, ALogP 2, HBA 5, HBD 3, PSA 105.67, QED 0.75
Compound (SMILES): CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1
InChIKey: MCPUZZJBAHRIPO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 HXB2 reverse transcriptase K103N mutant activity by primer extension assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 310.36, ALogP 2.54, HBA 6, HBD 1, PSA 94.86, QED 0.88
Compound (SMILES): Fc1cccc(Cl)c1-c1nc2c3ccc(Br)cc3c3ccccc3c2[nH]1
InChIKey: ZBUBIVSOEBZSHJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.69, ALogP 7.09, HBA 1, HBD 1, PSA 28.68, QED 0.29
Compound (SMILES): Fc1cccc(Cl)c1-c1nc2c([nH]1)c1ccccc1c1cccc(Br)c12
InChIKey: XFNJYWWMGGRZQM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 425.69, ALogP 7.09, HBA 1, HBD 1, PSA 28.68, QED 0.29
Compound (SMILES): N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3cc(C#CC4(O)CCCC4)ccc3c2[nH]1
InChIKey: XWRPIRJFMJRNAS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.96, ALogP 6.59, HBA 4, HBD 2, PSA 96.49, QED 0.21
Compound (SMILES): CC(C)(O)Cc1ccc2c(c1)c1cc(OCCC3CC3)ccc1c1nc(-c3c(C#N)cc(F)cc3C#N)[nH]c21
InChIKey: PYRKKGOKRMZEIT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 518.59, ALogP 6.91, HBA 5, HBD 2, PSA 105.72, QED 0.23
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NCCC(=O)O)nc2s1
InChIKey: JIPKQZYNJJHJGL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 515.64, ALogP 4.77, HBA 7, HBD 2, PSA 98.66, QED 0.35
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIKey: DVIDHYLSGUCRCN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 496.59, ALogP 2.74, HBA 7, HBD 3, PSA 127.76, QED 0.44
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)CCOc4ccccc4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIKey: AHEBWSLJMXSMMY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cell membrane in presence of HSA and human AGP
Measurement: Ki = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 526.62, ALogP 2.97, HBA 8, HBD 3, PSA 136.99, QED 0.37
Compound (SMILES): O=C(NCc1ccc(-n2cnnn2)cc1Cl)c1ccc(OCCC(F)(F)F)nc1
InChIKey: LJFWFXNKDGUYNX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 426.79, ALogP 2.97, HBA 7, HBD 1, PSA 94.82, QED 0.62
Compound (SMILES): Nc1nc2c(s1)CCc1cccc(OCP(=O)(O)O)c1-2
InChIKey: SBRMRNDKFIZYMI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 312.29, ALogP 2, HBA 5, HBD 3, PSA 105.67, QED 0.75
Compound (SMILES): Nc1nc2c(s1)CCCc1ccc(OCP(=O)(O)O)cc1-2
InChIKey: AUNLKQZHZHKDSP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 326.31, ALogP 2.4, HBA 5, HBD 3, PSA 105.67, QED 0.75
Compound (SMILES): Nc1nc2c(s1)CCc1ccc(CP(=O)(O)O)cc1-2
InChIKey: VETXUYQXRQQDAQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 296.29, ALogP 2.17, HBA 4, HBD 3, PSA 96.44, QED 0.74
Compound (SMILES): Fc1cccc(Cl)c1-c1nc2c3cc(Br)ccc3c3ccccc3c2[nH]1
InChIKey: CZSJRBHEYZEHGA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 425.69, ALogP 7.09, HBA 1, HBD 1, PSA 28.68, QED 0.29
Compound (SMILES): COc1ccc2c(c1)c1cc(Br)ccc1c1nc(-c3c(F)cccc3Cl)[nH]c21
InChIKey: JVLYINCCFPIQIX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 455.71, ALogP 7.1, HBA 2, HBD 1, PSA 37.91, QED 0.29