lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/C34CC5CC(CC(C5)C3)C4)S2)cc1
InChIKey: YTDGFNFTKLQXLO-PDGQHHTCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 337.49, ALogP 5.12, HBA 2, HBD 0, PSA 29.43, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc(O)c(C=C3CCCCC3)s2)cc1
InChIKey: NTTQIJYMEATCRH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 285.41, ALogP 5.17, HBA 3, HBD 1, PSA 33.12, QED 0.83
Compound (SMILES): COC1CCC(=Cc2sc(-c3ccc(C)cc3)nc2O)CC1
InChIKey: UKMCUJVLUCRCMS-QBFSEMIESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 315.44, ALogP 4.8, HBA 4, HBD 1, PSA 42.35, QED 0.88
Compound (SMILES): COc1ccc(Cc2sc(-c3ccc(C)cc3)nc2O)cc1
InChIKey: DBOWHLIKKWWFLA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 311.41, ALogP 4.42, HBA 4, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): COc1ccc(-c2sc(-c3ccc(C)cc3)nc2O)cc1
InChIKey: UTTPBILEZSRFJC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 297.38, ALogP 4.5, HBA 4, HBD 1, PSA 42.35, QED 0.77
Compound (SMILES): COc1ccc(-c2sc(-c3ccc(C)cc3)nc2C)cc1
InChIKey: PWZZZGYUAVPIFD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.41, ALogP 5.1, HBA 3, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): COc1ccc(Cc2sc(-c3ccc(Cl)cc3)nc2O)cc1
InChIKey: WWYUTGZPTVICCK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 331.82, ALogP 4.77, HBA 4, HBD 1, PSA 42.35, QED 0.75
Compound (SMILES): COc1ccc(-c2sc(-c3ccc(Cl)cc3)nc2O)cc1
InChIKey: CUHJHZKKCKDGCX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 317.8, ALogP 4.84, HBA 4, HBD 1, PSA 42.35, QED 0.75
Compound (SMILES): COc1ccc(/C=C2/SC(c3ccc(Cl)cc3)=NC2=O)cc1
InChIKey: BYPSEBXZQCBFIP-XNTDXEJSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 329.81, ALogP 4.41, HBA 3, HBD 0, PSA 38.66, QED 0.78
Compound (SMILES): COc1ccc(/C=C2/SC(c3cccc4ccccc34)=NC2=O)cc1
InChIKey: GEKFHRVQTFHTRF-CPNJWEJPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 345.42, ALogP 4.91, HBA 3, HBD 0, PSA 38.66, QED 0.63
Compound (SMILES): Cc1cc(OCc2cccc(-c3c(C)cc(OCCCS(C)(=O)=O)cc3C)c2)ccc1OCC(=O)O
InChIKey: LTMNRMUIWMEIIU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in intracellular Ca2+ concentration by Fluo-4 AM based fluorescence assay
Measurement: EC50 = 153.3 nM (pChEMBL 6.809999942779541)
Descriptors: MW 512.62, ALogP 5.13, HBA 6, HBD 1, PSA 99.13, QED 0.34
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(OCC(=O)O)c(Cl)c2)c1
InChIKey: OXDNAOIYAMCGOA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in intracellular Ca2+ concentration by Fluo-4 AM based fluorescence assay
Measurement: EC50 = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 533.04, ALogP 5.48, HBA 6, HBD 1, PSA 99.13, QED 0.31
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: FFESQJJZHZLRHA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in intracellular Ca2+ concentration by Fluo-4 AM based fluorescence assay
Measurement: EC50 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 516.59, ALogP 4.97, HBA 6, HBD 1, PSA 99.13, QED 0.34
Compound (SMILES): CCCCSc1nnc2c(n1)[nH]c1ccccc12
InChIKey: JLINGBANGFPKNS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 258.35, ALogP 3.4, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12
InChIKey: ZPDRDPNCESNTKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 317.38, ALogP 3.67, HBA 5, HBD 1, PSA 78.25, QED 0.58
Compound (SMILES): CSc1nnc2c(n1)[nH]c1ccccc12
InChIKey: CTOXAONEYODXLL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 216.27, ALogP 2.23, HBA 4, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): c1ccc2c(c1)[nH]c1nc(SCC3CCCCC3)nnc12
InChIKey: FRHOOONNHPAHNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 298.42, ALogP 4.18, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): N#Cc1cccc(CSc2nnc3c(n2)[nH]c2ccccc23)c1
InChIKey: ZHTPBXDDWZAVCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 317.38, ALogP 3.67, HBA 5, HBD 1, PSA 78.25, QED 0.58
Compound (SMILES): Fc1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12
InChIKey: QNUGNKKDQJAHSA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 310.36, ALogP 3.94, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): Fc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIKey: DBCNWZGUMHWQMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 310.36, ALogP 3.94, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): Fc1cccc(F)c1CSc1nnc2c(n1)[nH]c1ccccc12
InChIKey: CUMCNZBLDPSJJY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 328.35, ALogP 4.08, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): Clc1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12
InChIKey: BUWZNQAPWHNMKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 326.81, ALogP 4.45, HBA 4, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): Clc1cccc(CSc2nnc3c(n2)[nH]c2ccccc23)c1
InChIKey: ULGFBOKTDGAJFR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 326.81, ALogP 4.45, HBA 4, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): Clc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIKey: XMZKPFHSMJBQKF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 326.81, ALogP 4.45, HBA 4, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12
InChIKey: NIJADCSGFNKVBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 337.36, ALogP 3.71, HBA 6, HBD 1, PSA 97.6, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIKey: LBEULDKEQQDTAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 337.36, ALogP 3.71, HBA 6, HBD 1, PSA 97.6, QED 0.35
Compound (SMILES): FC(F)(F)c1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12
InChIKey: JPVVNZCFHOSOPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 360.36, ALogP 4.82, HBA 4, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): FC(F)(F)Oc1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12
InChIKey: AYTIGRYOBVJSGF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 376.36, ALogP 4.7, HBA 5, HBD 1, PSA 63.69, QED 0.52
Compound (SMILES): CCOC(=O)c1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12
InChIKey: RWQPNDRWCABJRF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 364.43, ALogP 3.98, HBA 6, HBD 1, PSA 80.76, QED 0.43
Compound (SMILES): O=C(O)c1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12
InChIKey: YZEFFOWYQZFGPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 2185 nM (pChEMBL 5.659999847412109)
Descriptors: MW 336.38, ALogP 3.5, HBA 5, HBD 2, PSA 91.76, QED 0.55
Compound (SMILES): N#Cc1ccccc1C[S+]([O-])c1nnc2c(n1)[nH]c1ccccc12
InChIKey: MKCUJDDHSHTAHV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 333.38, ALogP 2.69, HBA 5, HBD 1, PSA 101.31, QED 0.58
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1c(Br)cccc12
InChIKey: OFMREDUXVZMBSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 396.27, ALogP 4.43, HBA 5, HBD 1, PSA 78.25, QED 0.52
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1cc(Br)ccc12
InChIKey: CTZDCYRRDOHEHF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 396.27, ALogP 4.43, HBA 5, HBD 1, PSA 78.25, QED 0.52
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1ccc(Br)cc12
InChIKey: PTUMETNPMRXRKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 396.27, ALogP 4.43, HBA 5, HBD 1, PSA 78.25, QED 0.52
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1cccc(Br)c12
InChIKey: WHTVRROUSMIKQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 396.27, ALogP 4.43, HBA 5, HBD 1, PSA 78.25, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccccc1CSc1nnc2c(n1)[nH]c1cccc(Br)c12
InChIKey: KJQRYYOUOZACBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 416.26, ALogP 4.47, HBA 6, HBD 1, PSA 97.6, QED 0.3
Compound (SMILES): Cc1ccccc1-c1cccc2[nH]c3nc(SCc4ccccc4C#N)nnc3c12
InChIKey: DQQCGSZIRXDLKH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 407.5, ALogP 5.65, HBA 5, HBD 1, PSA 78.25, QED 0.39
Compound (SMILES): Cc1ccc(-c2cccc3[nH]c4nc(SCc5ccccc5C#N)nnc4c23)cc1
InChIKey: QFGBQNOMHWXXFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 407.5, ALogP 5.65, HBA 5, HBD 1, PSA 78.25, QED 0.39
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1cccc(-c3ccsc3)c12
InChIKey: NUHZCIMFGCVXRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 399.5, ALogP 5.4, HBA 6, HBD 1, PSA 78.25, QED 0.41
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1cccc(C3CC3)c12
InChIKey: XRJDSTMTUFGBGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 357.44, ALogP 4.55, HBA 5, HBD 1, PSA 78.25, QED 0.54
Compound (SMILES): Cn1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21
InChIKey: CUHFDOIIMRGBLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 331.4, ALogP 3.68, HBA 6, HBD 0, PSA 67.39, QED 0.54
Compound (SMILES): CCn1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21
InChIKey: VSWQNKNDSMOIIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 345.43, ALogP 4.16, HBA 6, HBD 0, PSA 67.39, QED 0.52
Compound (SMILES): CCCCn1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21
InChIKey: AGBWHQMJVOFDLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 373.49, ALogP 4.94, HBA 6, HBD 0, PSA 67.39, QED 0.45
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(CC3CC3)c2n1
InChIKey: DQZAAQAJAYYPAT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 371.47, ALogP 4.55, HBA 6, HBD 0, PSA 67.39, QED 0.48
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(CC3CCCCC3)c2n1
InChIKey: OLBBPEWVZOUMDO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 413.55, ALogP 5.72, HBA 6, HBD 0, PSA 67.39, QED 0.39
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIKey: QCMCIGZJKCZNEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 407.5, ALogP 5.19, HBA 6, HBD 0, PSA 67.39, QED 0.38
Compound (SMILES): Fc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIKey: KJQCNIJHBGEUFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 400.48, ALogP 5.46, HBA 5, HBD 0, PSA 43.6, QED 0.37
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3[N+](=O)[O-])c2n1
InChIKey: XQMKYOVHRBEPTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 452.5, ALogP 5.1, HBA 8, HBD 0, PSA 110.53, QED 0.2
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(S(=O)(=O)c3ccccc3)c2n1
InChIKey: MOTVZLPXVQJUAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 457.54, ALogP 4.38, HBA 8, HBD 0, PSA 101.53, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccccc3c3nnc(SCc4ccccc4C#N)nc32)cc1
InChIKey: GNTQHRCNBYOCIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 471.57, ALogP 4.69, HBA 8, HBD 0, PSA 101.53, QED 0.34
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(S(=O)(=O)c3ccccc3[N+](=O)[O-])c2n1
InChIKey: DODNVHPRADBYDA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 502.54, ALogP 4.29, HBA 10, HBD 0, PSA 144.67, QED 0.19
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)OCc3ccccc3)c2n1
InChIKey: AKPZGUOLSRRTIU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 451.51, ALogP 5.33, HBA 8, HBD 0, PSA 93.69, QED 0.33
Compound (SMILES): CC(=O)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21
InChIKey: QAEXFTUIMFUWCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 359.41, ALogP 3.8, HBA 7, HBD 0, PSA 84.46, QED 0.52
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)cc1
InChIKey: DSKXYHYADVMGDR-ACHIHNKUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a receptor expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 587.73, ALogP 5.23, HBA 6, HBD 4, PSA 112.65, QED 0.17
Compound (SMILES): CCOC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC[C@@H](C)CC
InChIKey: XZMYIQWEYMSKLQ-SFZJUSIKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 667.89, ALogP 6.32, HBA 5, HBD 4, PSA 116.76, QED 0.09
Compound (SMILES): CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)N(C)C
InChIKey: YAUSVFMEGKSCJG-KNECPMSDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 666.91, ALogP 5.84, HBA 5, HBD 4, PSA 110.77, QED 0.11
Compound (SMILES): CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)NC(C)C
InChIKey: ONXJAZRYKXKHHC-YUTBOZRQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 680.93, ALogP 6.28, HBA 5, HBD 5, PSA 119.56, QED 0.08
Compound (SMILES): CCNC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC[C@@H](C)CC
InChIKey: VPYUWYGKAFARRA-KNECPMSDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 666.91, ALogP 5.89, HBA 5, HBD 5, PSA 119.56, QED 0.08
Compound (SMILES): CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(N)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: CNHCDGVYZXTPAZ-PRWOVBCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 638.85, ALogP 5.24, HBA 5, HBD 5, PSA 133.55, QED 0.11
Compound (SMILES): CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)SC(C)C
InChIKey: SZRPDUCWYCTFEB-PEDBTRJESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 697.99, ALogP 7.42, HBA 5, HBD 4, PSA 107.53, QED 0.08
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: DEQANNDTNATYII-JDBXKHNRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1019.26
Compound (SMILES): COC(=O)[C@@H]1CNCC[C@H]1c1ccc2ccccc2c1.Cl
InChIKey: XTORHVQSCDLXFX-IDVLALEDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake by Norepinephrine transporter of rat occipital cortex synaptosomes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 269.34, ALogP 2.71, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccn1)C(C)C
InChIKey: HKIRXDARVDUJOP-JPRYDEJLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Effective concentration of compound for inhibition of HIV 1 protease was determined
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 768.91, ALogP 3.86, HBA 10, HBD 6, PSA 201.1, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccn1)C(C)C
InChIKey: HKIRXDARVDUJOP-RHIIWVEJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Effective concentration of compound for inhibition of HIV 1 protease was determined
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 768.91, ALogP 3.86, HBA 10, HBD 6, PSA 201.1, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccn1)C(C)C
InChIKey: HKIRXDARVDUJOP-AEKIIXOMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Effective concentration of compound for inhibition of HIV 1 protease was determined
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 768.91, ALogP 3.86, HBA 10, HBD 6, PSA 201.1, QED 0.08
Compound (SMILES): C[C@@H]1O[C@H]([C@H]2CCCN2C)C[S@@+]1[O-]
InChIKey: FXAMBWMILDAFOW-RVBSWOSCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to cloned human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): C[C@H]1O[C@@H]([C@H]2CCCN2C)C[S@+]1[O-]
InChIKey: FXAMBWMILDAFOW-QARKVSRYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to cloned human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): C[C@@H]1O[C@H]([C@@H]2CCCN2C)C[S@@+]1[O-]
InChIKey: FXAMBWMILDAFOW-MRCNFZFLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to cloned human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)N/C(=C/C(=O)O)C(=O)O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(=O)N/C(=C/C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)O
InChIKey: WRVLGTGJNIKCJF-KFZNAMLASA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70180
Assay: Binding affinity was determined based on the displacement of [125]r-ANF (99-126) from binding sites on mouse fibroblasts (NIH 3T3) cells (Atrionatriuretic peptide receptor C).
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 2484.59
Compound (SMILES): NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: NJOZFAFEQVQFJI-KAZBKCHUSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Inhibition of human recombinant lysosomal alpha GAL-A using 4-methylberiilyl alpha-D-galactopyranoside as substrate at pH 4.6 after 10 mins by fluorescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 162.19, ALogP -3, HBA 5, HBD 5, PSA 98.74, QED 0.3
Compound (SMILES): O=S1(=O)N(Cc2ccc(-c3cccs3)cc2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1ccc(-c2cccs2)cc1
InChIKey: UMDCQGGNNGRKRN-JEGXQRANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 738.95, ALogP 7.32, HBA 8, HBD 2, PSA 99.54, QED 0.14
Compound (SMILES): O=C(CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(Cc2ccc(-c3cccs3)cc2)S1(=O)=O)Nc1nccs1
InChIKey: VJIXURHCUSPWQO-RYNFHTSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 706.87, ALogP 4.49, HBA 10, HBD 3, PSA 141.53, QED 0.17
Compound (SMILES): O=C(CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(Cc2cccc(-c3cccs3)c2)S1(=O)=O)Nc1nccs1
InChIKey: XNITVQGILMAHID-RYNFHTSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 706.87, ALogP 4.49, HBA 10, HBD 3, PSA 141.53, QED 0.17
Compound (SMILES): O=C(CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(Cc2cccc(I)c2)S1(=O)=O)Nc1nccs1
InChIKey: KVNMMQYWUYFLTJ-HFEYRCFBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 750.64, ALogP 3.37, HBA 9, HBD 3, PSA 141.53, QED 0.2
Compound (SMILES): CNC(=O)c1cccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1
InChIKey: CGBDAHCDSVOMCF-UYEZAFAQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 631.75, ALogP 3.23, HBA 7, HBD 3, PSA 128.64, QED 0.23
Compound (SMILES): CNC(=O)CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(Cc2ccccc2)S1(=O)=O
InChIKey: ISFJKIAUJZLAIF-RQNVWYSMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 555.65, ALogP 1.41, HBA 7, HBD 3, PSA 128.64, QED 0.35
Compound (SMILES): O=S1(=O)N(Cc2cccc(CCO)c2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1cccc(CCO)c1
InChIKey: HOSLSXONLCDFQY-CLLHQPRTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 662.81, ALogP 2.94, HBA 8, HBD 4, PSA 140, QED 0.16
Compound (SMILES): CC(=O)c1cccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3cccc(C(C)=O)c3)S2(=O)=O)c1
InChIKey: SSKLZXDOGDJZRC-CLLHQPRTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 658.77, ALogP 4.27, HBA 8, HBD 2, PSA 133.68, QED 0.22
Compound (SMILES): O=S1(=O)N(Cc2ccccc2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1cccc(-c2cccs2)c1
InChIKey: BZHUTTKEDGUJII-WKEQUWASSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 656.83, ALogP 5.59, HBA 7, HBD 2, PSA 99.54, QED 0.19
Compound (SMILES): O=S1(=O)N(Cc2ccccc2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1ccc(-c2cccs2)cc1
InChIKey: SQYQMSXWYITDJM-WKEQUWASSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 656.83, ALogP 5.59, HBA 7, HBD 2, PSA 99.54, QED 0.19
Compound (SMILES): O=C(CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(Cc2ccccc2)S1(=O)=O)Nc1nccs1
InChIKey: FXKDNYVQGLYSRE-HFEYRCFBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 624.74, ALogP 2.76, HBA 9, HBD 3, PSA 141.53, QED 0.23
Compound (SMILES): COC(=O)c1ccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1
InChIKey: ZMJUWFXCWLDAKQ-PSWJWLENSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 662.76, ALogP 3.15, HBA 9, HBD 3, PSA 146.07, QED 0.19
Compound (SMILES): CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(Cc2ccccc2)S1(=O)=O
InChIKey: JGESUXRXNORBLL-QEGGNFSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 498.6, ALogP 2.3, HBA 6, HBD 2, PSA 99.54, QED 0.49
Compound (SMILES): O=C(CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(CC(=O)Nc2nccs2)S1(=O)=O)Nc1nccs1
InChIKey: FEESVQMWSQCTLV-CNXCYTMISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 674.78, ALogP 1.66, HBA 12, HBD 4, PSA 183.52, QED 0.17
Compound (SMILES): CNC(=O)c1cccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3cccc(C(=O)NC)c3)S2(=O)=O)c1
InChIKey: JXCRNYYHOBWABD-PSWJWLENSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 688.8, ALogP 2.59, HBA 8, HBD 4, PSA 157.74, QED 0.18
Compound (SMILES): O=S1(=O)N(Cc2ccc(-c3cccs3)cc2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1cccc(-c2cccs2)c1
InChIKey: BLJAEJBFZWHGMO-JEGXQRANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 738.95, ALogP 7.32, HBA 8, HBD 2, PSA 99.54, QED 0.14
Compound (SMILES): O=S1(=O)N(Cc2cccc(-c3cccs3)c2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1cccc(-c2cccs2)c1
InChIKey: BFCBBDDJOYSCOW-JEGXQRANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 738.95, ALogP 7.32, HBA 8, HBD 2, PSA 99.54, QED 0.14
Compound (SMILES): O=S1(=O)N(Cc2ccc(CO)cc2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: AWUYZKRFZVNVEM-PSWJWLENSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 634.75, ALogP 2.85, HBA 8, HBD 4, PSA 140, QED 0.19
Compound (SMILES): COC(Cc1cccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3cccc(CC(OC)OC)c3)S2(=O)=O)c1)OC
InChIKey: OPGMBBOOHWIFIQ-JEGXQRANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 750.91, ALogP 4.19, HBA 10, HBD 2, PSA 136.46, QED 0.14
Compound (SMILES): CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(C)S1(=O)=O
InChIKey: QLCXYAHOWGNDHH-VNTMZGSJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 422.5, ALogP 0.73, HBA 6, HBD 2, PSA 99.54, QED 0.71
Compound (SMILES): CNC(=O)CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(CC(=O)NC)S1(=O)=O
InChIKey: XMBUPTFPXOMFLK-UWXQAFAOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 536.61, ALogP -1.04, HBA 8, HBD 4, PSA 157.74, QED 0.3
Compound (SMILES): COC(=O)c1ccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3ccc(C(=O)OC)cc3)S2(=O)=O)cc1
InChIKey: JBZIZENFALHCSQ-PSWJWLENSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 690.77, ALogP 3.44, HBA 10, HBD 2, PSA 152.14, QED 0.21
Compound (SMILES): O=S1(=O)N(Cc2cccc(I)c2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1cccc(I)c1
InChIKey: UZQKURFZWNWDNX-GASGPIRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 826.49, ALogP 5.08, HBA 6, HBD 2, PSA 99.54, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HFVDYVQLASNLPU-ODHRJBFFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro anti-oxytocic activity with 0.5 mM Mg2+.
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1126.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HFVDYVQLASNLPU-YCUONVSISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro anti-oxytocic activity with 0.5 mM Mg2+.
Measurement: Kd = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1126.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZWVZXPFUQHTUKV-SZQHDTAUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro anti-oxytocic activity with 0.5 mM Mg2+.
Measurement: Kd = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1075.33
Compound (SMILES): CCN1C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccc(O)cc1
InChIKey: WRLMWYFBMVMVFC-ZAQKXIPWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Anti-vasopressor activity at V1a receptor 
Measurement: Kd = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1136.41
Compound (SMILES): CN1C(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: IJPOCNNFPYKTHF-ZTYVOHGWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro activity for the anti-oxytocic activity with out Mg2+
Measurement: Kd = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1151.38
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: KBZOIRJILGZLEJ-YHFUGHBPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Compound was evaluated for the oxytocic activity with 0.5 mM Mg2+.
Measurement: Kd = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1084.25
Compound (SMILES): CN1C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: IJPOCNNFPYKTHF-PDBPWWFNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Anti-vasopressor activity at V1a receptor 
Measurement: Kd = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1151.38
Compound (SMILES): CCN1C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: WRLMWYFBMVMVFC-PKHBWAHDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Anti-vasopressor activity at V1a receptor 
Measurement: Kd = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1136.41
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: AUPQOJCSCYBFTO-MJQIKENPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Anti-vasopressor activity at V1a receptor 
Measurement: Kd = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1092.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FEIVHZFHJGKMRY-JTFGDAGXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro anti-oxytocic activity with 0.5 mM Mg2+.
Measurement: Kd = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1075.33
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)CCC(=O)N[C@H]2CC[C@@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@H]2O8)CC[C@@]3(O)[C@H]1C5
InChIKey: OKLLEUZELZAWAK-LUCXWYPQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DADLE from Opioid receptor kappa 1 in guinea pig brain membrane
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 686.81, ALogP 1.12, HBA 10, HBD 6, PSA 164.06, QED 0.27