lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(-c2nc(O)c3ccccc3n2)c(O)c2cc(F)ccc2n1CCC1CC1
InChIKey: AXUOBCOWPUIORE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.4, ALogP 3.96, HBA 6, HBD 2, PSA 88.24, QED 0.55
Compound (SMILES): CC(C)c1nc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c(=O)n1CC(F)(F)F
InChIKey: DBGUOIUUPWAFFX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR-141716 from human CB1 receptor transfected in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 481.31, ALogP 6.24, HBA 5, HBD 0, PSA 52.71, QED 0.35
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ccn1CC(F)(F)F
InChIKey: OZKNIYDKUNRBKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR-141716 from human CB1 receptor transfected in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 438.24, ALogP 5.72, HBA 4, HBD 0, PSA 39.82, QED 0.41
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)c3cncc(C(F)(F)F)c3)CC2)cc1
InChIKey: NUIDKWQAWKKXKU-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 497.47, ALogP 4.13, HBA 5, HBD 2, PSA 97.39, QED 0.48
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2C)c(O)c2ccccc21
InChIKey: RXOZBPLLTLJOTR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 2429 nM (pChEMBL 5.614999771118164)
Descriptors: MW 425.51, ALogP 3.34, HBA 6, HBD 1, PSA 91.97, QED 0.69
Compound (SMILES): Nc1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC1CC1
InChIKey: BVSNSEBXFBXOBP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 424.48, ALogP 2.65, HBA 7, HBD 3, PSA 126.78, QED 0.55
Compound (SMILES): COc1cc2c(Nc3ncc(C)s3)ncnc2cc1OCCCN1CCOCC1
InChIKey: ANIODNBRYFSVJO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 415.52, ALogP 3.25, HBA 9, HBD 1, PSA 81.63, QED 0.56
Compound (SMILES): CCCCc1cnc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)s1
InChIKey: JNRTVZLIHFRYQO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 457.6, ALogP 4.28, HBA 9, HBD 1, PSA 81.63, QED 0.43
Compound (SMILES): O=S(=O)(NCC1CC2(c3ccc(F)cc3)NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1)c1ccccc1
InChIKey: KKKGFVLMGTXNNX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 619.68, ALogP 5.37, HBA 6, HBD 3, PSA 88.69, QED 0.25
Compound (SMILES): Nc1sc2c(c1C(=O)Nc1cccc(Cl)c1)CCCC2
InChIKey: PDUWSCQCOXYEBD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 306.82, ALogP 4.11, HBA 3, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CCCc1ccccc1
InChIKey: UFNFCLGKFGNQRF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.38, ALogP 3.82, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CC1CCC1
InChIKey: BOMHRRVNFJMMGG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 409.47, ALogP 3.07, HBA 6, HBD 2, PSA 100.76, QED 0.69
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CC1CCCC1
InChIKey: JBMFTKIBJFSFQS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 423.49, ALogP 3.46, HBA 6, HBD 2, PSA 100.76, QED 0.67
Compound (SMILES): Cc1ccc(CNC(=O)C(C)Oc2cccc(Cl)c2)cc1
InChIKey: FUBWWKPGZKXROB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.79, ALogP 3.73, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccc(Br)cc21
InChIKey: AWLUGEGRGJNWBL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.38, ALogP 4.08, HBA 6, HBD 2, PSA 100.76, QED 0.57
Compound (SMILES): CCCCCn1nnc2cc(C(=O)O)ccc21
InChIKey: HDXXEFWQKDAIME-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 233.27, ALogP 2.32, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): O=C(O)c1ccc2c(c1)nnn2C(c1ccccc1)c1ccccc1
InChIKey: GPESISAKWXZCIK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 3.77, HBA 4, HBD 1, PSA 68.01, QED 0.62
Compound (SMILES): COc1cccc(Cn2nnc3cc(C(=O)O)ccc32)c1
InChIKey: KGPUIRFHPDEBMF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.29, ALogP 2.19, HBA 5, HBD 1, PSA 77.24, QED 0.79
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C/Cl)C1CC[C@@H]2O
InChIKey: PHKKCWVLOCDAJQ-ALBGZISYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 336.9, ALogP 4.4, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): CC(C)=CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: AAJXVPSZIUTIRG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 409.47, ALogP 3.23, HBA 6, HBD 2, PSA 100.76, QED 0.65
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CC1CC1
InChIKey: WPHFUPCNMVDJHB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 395.44, ALogP 2.68, HBA 6, HBD 2, PSA 100.76, QED 0.71
Compound (SMILES): CC1CC1Cn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: VJLZDIQPCILRNR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 409.47, ALogP 2.92, HBA 6, HBD 2, PSA 100.76, QED 0.69
Compound (SMILES): O=C(O)c1ccc2c(c1)nnn2Cc1cc(F)cc(F)c1
InChIKey: CNNVPNAWHCIIIU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 289.24, ALogP 2.46, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1
InChIKey: TVYLLZQTGLZFBW-TUYUVJPESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): C#CCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: UBFCDOBDOWHJJR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 393.42, ALogP 2.29, HBA 6, HBD 2, PSA 100.76, QED 0.67
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CCC1CC1
InChIKey: WQCGANAJIIVGSB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.47, ALogP 3.07, HBA 6, HBD 2, PSA 100.76, QED 0.69
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CCO
InChIKey: UOFCKCQEVUFCPO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.4, ALogP 1.26, HBA 7, HBD 3, PSA 120.99, QED 0.62
Compound (SMILES): NC(=O)C[C@H]1CC(C2=C(O)[C@](Cc3ccccc3)(C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CCOC3)N=C2)c2ccccc21
InChIKey: FADMLSCNOCHAFZ-KOKNCFAUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against isolated wild-type HIV1 protease
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 623.75, ALogP 4.89, HBA 7, HBD 4, PSA 143.47, QED 0.23
Compound (SMILES): C#CCCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: YZSVHDGORPWDBT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 407.45, ALogP 2.68, HBA 6, HBD 2, PSA 100.76, QED 0.51
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CC1CCCO1
InChIKey: CYWFECIGIKSPFJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 425.47, ALogP 2.45, HBA 7, HBD 2, PSA 109.99, QED 0.67
Compound (SMILES): COC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: VVFSHDKBZHJPNS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 427.48, ALogP 2.69, HBA 7, HBD 2, PSA 109.99, QED 0.65
Compound (SMILES): O=C(O)c1ccc2c(c1)nnn2C1CCCCC1
InChIKey: GLIAIPXYMCWRTG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 245.28, ALogP 2.63, HBA 4, HBD 1, PSA 68.01, QED 0.88
Compound (SMILES): O=C(O)c1ccc2c(c1)nnn2Cc1ccccc1
InChIKey: DYDCPTUTFGJNQT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 253.26, ALogP 2.18, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): [2H]C([2H])([2H])N(C[C@H]1CCCC[C@]1(O)c1cccc(OC)c1)C([2H])([2H])[2H]
InChIKey: TVYLLZQTGLZFBW-ZEYWGEJISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): [2H]C([2H])([2H])N(C[C@H]1CCCC[C@]1(O)c1cccc(O)c1)C([2H])([2H])[2H]
InChIKey: UWJUQVWARXYRCG-BMJHUOGNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 249.35, ALogP 2.33, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): CSCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: GWUKJQSSVUJDMV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 415.5, ALogP 2.63, HBA 7, HBD 2, PSA 100.76, QED 0.68
Compound (SMILES): C[S+]([O-])CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: YCLJKKUWGCARJC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 2537 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.5, ALogP 1.65, HBA 7, HBD 2, PSA 123.82, QED 0.61
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CC1CCOC1
InChIKey: ZAMKOGXZWDIFAN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 425.47, ALogP 2.3, HBA 7, HBD 2, PSA 109.99, QED 0.67
Compound (SMILES): CS(=O)(=O)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: MXMQBGGWAJATKJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 2322 nM (pChEMBL 5.630000114440918)
Descriptors: MW 447.49, ALogP 1.31, HBA 8, HBD 2, PSA 134.9, QED 0.62
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCN=[N+]=[N-])c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: JTJSLKFUDOMDOL-RQZHXJHFSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Displacement of [3H]4-OHT from ERRgamma
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.56, ALogP 6.38, HBA 4, HBD 1, PSA 81.46, QED 0.12
Compound (SMILES): CN(C)C[C@H]1CCCC[C@]1(O)c1cccc(O)c1
InChIKey: UWJUQVWARXYRCG-HIFRSBDPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human MOR expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 249.35, ALogP 2.33, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(OCC(N)=O)ccc21
InChIKey: XCBRQLUBWBEIBB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 484.53, ALogP 2.18, HBA 8, HBD 3, PSA 153.08, QED 0.46
Compound (SMILES): CC(C)(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(NCCO)ccc21
InChIKey: LQLKAPCFHXJFPN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 484.58, ALogP 3.11, HBA 8, HBD 4, PSA 133.02, QED 0.42
Compound (SMILES): CCCc1c(OCCCOc2ccc3ccn(CC(=O)O)c3c2)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: PMPUMRAPFFYFRW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]L-783483 from human PPAR alpha by SPA assay
Measurement: IC50 = 4486 nM (pChEMBL 5.349999904632568)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): CSCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: KOKFDHHICYICJW-DQSJHHFOSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Displacement of [3H]4-OHT from ERRgamma
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.64, ALogP 6.43, HBA 4, HBD 1, PSA 32.7, QED 0.27
Compound (SMILES): CCCCCCCCNC(=O)[C@@H](COP(=O)(O)O)NC(=O)CCCCCCC
InChIKey: KYYOMFFWXGDZHH-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at LPA3 receptor transfected RH7777 cells
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 422.5, ALogP 3.42, HBA 4, HBD 4, PSA 124.96, QED 0.2
Compound (SMILES): CCCCCCCCNC(=O)[C@H](COP(O)(O)=S)NC(=O)CCCCCCC
InChIKey: VNBIUEOBRLCNQI-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at LPA1 receptor transfected RH7777 cells
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 438.57, ALogP 3.53, HBA 4, HBD 4, PSA 107.89, QED 0.19
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc([C@@]2(O)CCCC[C@@H]2CN(C([2H])([2H])[2H])C([2H])([2H])[2H])c1
InChIKey: TVYLLZQTGLZFBW-OUONYHMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCN=[N+]=[N-])c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: IXAUZZLGXQQMMN-QPLCGJKRSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Displacement of [3H]4-OHT from ERRgamma
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 428.54, ALogP 5.99, HBA 4, HBD 1, PSA 81.46, QED 0.19
Compound (SMILES): CCCCCCCCOC[C@@H](COP(O)(O)=S)OCCCCCCCC
InChIKey: PLCCQSPJUXGEHV-IBGZPJMESA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at LPA1 receptor transfected RH7777 cells
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 412.57, ALogP 5.33, HBA 4, HBD 2, PSA 68.15, QED 0.21
Compound (SMILES): CCCCCCCCOC[C@H](COP(O)(O)=S)OCCCCCCCC
InChIKey: PLCCQSPJUXGEHV-LJQANCHMSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at LPA1 receptor transfected RH7777 cells
Measurement: EC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 412.57, ALogP 5.33, HBA 4, HBD 2, PSA 68.15, QED 0.21
Compound (SMILES): CCCCCCCCOC[C@@H](COP(=O)(O)O)OCCCCCCCC
InChIKey: GDLXQEKNJMCXRS-IBGZPJMESA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at LPA1 receptor transfected RH7777 cells
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.51, ALogP 5.22, HBA 4, HBD 2, PSA 85.22, QED 0.22
Compound (SMILES): CCCCCCCCNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCCCCCC
InChIKey: KYYOMFFWXGDZHH-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at LPA3 receptor transfected RH7777 cells
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 422.5, ALogP 3.42, HBA 4, HBD 4, PSA 124.96, QED 0.2
Compound (SMILES): CCCCCCCC(=O)OC[C@H](COP(O)(O)=S)OC(=O)CCCCCCC
InChIKey: CUXSKJSPPDINEH-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at LPA1 receptor transfected RH7777 cells
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 440.54, ALogP 4.39, HBA 6, HBD 2, PSA 102.29, QED 0.18
Compound (SMILES): CC(=O)Nc1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC(C)C
InChIKey: XOBKPEXHDISODU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.54, ALogP 3.27, HBA 7, HBD 3, PSA 129.86, QED 0.53
Compound (SMILES): CCSCCn1nnc2cc(C(=O)O)ccc21
InChIKey: VVLBJTVXVGPMEU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 251.31, ALogP 1.88, HBA 5, HBD 1, PSA 68.01, QED 0.82
Compound (SMILES): CCCCCCCCOC[C@H](COP(=O)(O)O)OCCCCCCCC
InChIKey: GDLXQEKNJMCXRS-LJQANCHMSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at LPA1 receptor transfected RH7777 cells
Measurement: EC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 396.51, ALogP 5.22, HBA 4, HBD 2, PSA 85.22, QED 0.22
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3ccncc3c21
InChIKey: WLQHTTMOCDZDRH-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding to human 5HT2A receptor expressed in CHO cells
Measurement: EC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccc2ccccc2c1
InChIKey: HECOADMZVNOEPY-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding to human 5HT2A receptor expressed in CHO cells
Measurement: EC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 365.48, ALogP 5.52, HBA 3, HBD 1, PSA 29.85, QED 0.44
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2cccc(Cl)c2)/C1=C(\O)OC/C=C/c1ccc(C)cc1
InChIKey: ULHXGRDRDRBFHQ-MNLOQNOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 437.92, ALogP 6.06, HBA 4, HBD 2, PSA 79.12, QED 0.54
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2cccc(Cl)c2)/C1=C(\O)OC/C=C/C1CCCCC1
InChIKey: DYBBMMOPAKAFPA-JTVBIEDISA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 429.94, ALogP 6.18, HBA 4, HBD 2, PSA 79.12, QED 0.42
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3cnccc3c21
InChIKey: DBBQAOGBHMWNBA-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding to human 5HT2A receptor expressed in CHO cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccc2c(c1)OCO2
InChIKey: CARSKLMPPXNAOS-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding to human 5HT2A receptor expressed in CHO cells
Measurement: EC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 359.43, ALogP 4.1, HBA 5, HBD 1, PSA 48.31, QED 0.58
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2cccc(Cl)c2)/C1=C(\O)OC/C=C/c1ccncc1
InChIKey: PILPHPXQNHOVSI-MPRPWIBSSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 424.88, ALogP 5.15, HBA 5, HBD 2, PSA 92.01, QED 0.63
Compound (SMILES): Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccccc1Cl
InChIKey: RXOKJNKRWPVGOC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.9, ALogP 6.19, HBA 2, HBD 1, PSA 29.1, QED 0.54
Compound (SMILES): C=C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: RRDYXHHANIMNOJ-BHZMNEKRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 2236 nM (pChEMBL 5.650000095367432)
Descriptors: MW 302.46, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): O=C1C2N=C(c3ccccc3Cl)N(c3ccc(Cl)cc3)C2N=CN1CC(F)(F)F
InChIKey: BBUPTNCPDJNCQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR-141716 from human CB1 receptor transfected in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 441.24, ALogP 4.39, HBA 4, HBD 0, PSA 48.27, QED 0.71
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2cccc(Cl)c2)/C1=C(\O)OC/C=C/c1ccc(Cl)cc1
InChIKey: NKXFPVXTCCYNJK-KQDIAWSISA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 458.34, ALogP 6.41, HBA 4, HBD 2, PSA 79.12, QED 0.49
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSCc1ccccc1
InChIKey: YXMKVIIMIOPCBO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.83, ALogP 4.52, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C(NCCc1ccccc1)c1cccc(C(=O)NCCc2ccccc2)n1
InChIKey: XAVSESQGFAJPCJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.46, ALogP 3.03, HBA 3, HBD 2, PSA 71.09, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(COc2ccc3c(c2)CCC3)c1
InChIKey: JZJPIXSLZQLFLX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.45, ALogP 4.68, HBA 2, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): CCCCCCCN1C[C@H](C)[C@](C)(c2cccc(O)c2)C[C@H]1CCC
InChIKey: LITCAKDCGXFMNT-XKCSPQBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 345.57, ALogP 6.13, HBA 2, HBD 1, PSA 23.47, QED 0.54
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC([C@@H]2CNC(=O)c3ccccc32)=C1O)O[C@H]1CCOC1
InChIKey: FPYHAKNPKVBPDB-VHGZSVTHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against isolated wild-type HIV1 protease
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 595.7, ALogP 4.27, HBA 7, HBD 4, PSA 129.48, QED 0.28
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2ccc(C)cc2Cl)c1
InChIKey: YQYZGLZPADNBBX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 302.76, ALogP 3.64, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1Cl
InChIKey: IOWLQMQWFHPXJT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.84, ALogP 4.59, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(COc1ccccc1)NC(=S)Nc1ccc(Cc2ccncc2)cc1
InChIKey: RRWGDJWYYPUMBY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.47, ALogP 3.56, HBA 4, HBD 2, PSA 63.25, QED 0.64
Compound (SMILES): COc1ccccc1COc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12
InChIKey: WTNOSYFFFXVZNY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.42, ALogP 5.36, HBA 4, HBD 0, PSA 48.67, QED 0.44
Compound (SMILES): CCOC(=O)CNc1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC(C)C
InChIKey: OGFBGXULTNAQFC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 512.59, ALogP 3.29, HBA 9, HBD 3, PSA 139.09, QED 0.39
Compound (SMILES): O=c1nc(C2CC3(c4ccccc4)NC2CCC3NCc2cc(OC(F)(F)F)ccc2OC2CC2)[nH][nH]1
InChIKey: QKMNCMIKEOYLQG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 515.54, ALogP 3.83, HBA 6, HBD 4, PSA 104.06, QED 0.36
Compound (SMILES): CS(=O)(=O)NC(=O)C1CC2(c3ccc(F)cc3)NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1
InChIKey: OWZMXGWNSWZOSE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 571.59, ALogP 3.47, HBA 7, HBD 3, PSA 105.76, QED 0.4
Compound (SMILES): COc1cccc2c1CCCC(=O)N2CCCCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1
InChIKey: ZXIPYIPSODOSDY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 533.64, ALogP 5.07, HBA 6, HBD 0, PSA 61.8, QED 0.46
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3c(=O)ccc4ccccc43)CC2)cc(C(F)(F)F)n1
InChIKey: LRTWYJMSDIOBGF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 487.57, ALogP 4.71, HBA 6, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): FC(F)(F)Oc1ccc(OC2CC2)c(CNC2CCC3CCC2(c2ccccc2)N3)c1
InChIKey: VBOXQXAJDAUESQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 432.49, ALogP 5.03, HBA 4, HBD 2, PSA 42.52, QED 0.64
Compound (SMILES): COc1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: WEFVJFWVCGAWFF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 392.41, ALogP 2.77, HBA 6, HBD 1, PSA 78.79, QED 0.68
Compound (SMILES): FC(F)(F)Oc1ccc(OC2CC2)c(CNC2CCC3NC2(c2ccccc2)CC3c2nnn[nH]2)c1
InChIKey: QZHOKWHGBRFWKM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 500.53, ALogP 3.93, HBA 7, HBD 3, PSA 96.98, QED 0.43
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CC(=O)c4ccccc43)CC2)cc(C(F)(F)F)n1
InChIKey: ZRPHNBZAKYUMQJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 503.57, ALogP 4.31, HBA 6, HBD 0, PSA 69.64, QED 0.43
Compound (SMILES): COc1cc2c3c(c4c5ccccc5n(C)c4c2c(OC)c1OC)C(=O)NC3=O
InChIKey: RZFRGRRGNMJWMD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 390.4, ALogP 3.39, HBA 6, HBD 1, PSA 78.79, QED 0.54
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CCCc4ccccc43)CC2)cc(C(F)(F)F)n1
InChIKey: GTZSQZPMHIHCCP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 503.61, ALogP 5.06, HBA 5, HBD 0, PSA 52.57, QED 0.52
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CCSc4ccccc43)CC2)cc(C(F)(F)F)n1
InChIKey: MGBCZDZRQGYLRL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 521.65, ALogP 5.22, HBA 6, HBD 0, PSA 52.57, QED 0.49
Compound (SMILES): O=c1c2ccccc2oc2ccc(S(=O)(=O)N=c3[nH]nn[nH]3)cc12
InChIKey: HJWYZPGYPZNDTN-UHFFFAOYSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Binding affinity for Helicobacter pylori DHQase 2
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.32, ALogP 0.68, HBA 6, HBD 2, PSA 134.07, QED 0.51
Compound (SMILES): CC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)OCCC(c2ccccc2)c2ccccc2)=C(C(F)(F)F)N1
InChIKey: CVCCPDLNTOSRRP-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 555.98, ALogP 6.97, HBA 4, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1ccc2ccn(CC(=O)O)c2c1
InChIKey: CHUOXAKJPAYADI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]L-783483 from human PPAR alpha by SPA assay
Measurement: IC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 489.54, ALogP 5.9, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): O=C(O)Cn1ccc2c(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)cccc21
InChIKey: PPVXGVGCRLCSQA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]L-783483 from human PPAR alpha by SPA assay
Measurement: IC50 = 1079 nM (pChEMBL 5.96999979019165)
Descriptors: MW 479.53, ALogP 5.96, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): Cc1ccccc1CN[C@@H](C)Cn1ccc2ccc3ncccc3c21
InChIKey: XWFUGWXBKUSWFS-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding to human 5HT2B receptor expressed in CHO cells
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 329.45, ALogP 4.68, HBA 3, HBD 1, PSA 29.85, QED 0.58
Compound (SMILES): COCCOc1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC(C)C
InChIKey: VKCCTAONOAIWQS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 1741 nM (pChEMBL 5.760000228881836)
Descriptors: MW 485.56, ALogP 3.34, HBA 8, HBD 2, PSA 119.22, QED 0.47
Compound (SMILES): O=C(O)Cn1ccc2ccc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cc21
InChIKey: ARANAEFVKLANAH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPAR alpha transactivation activity in Huh7 cells
Measurement: EC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 447.46, ALogP 4.94, HBA 5, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CCCO
InChIKey: VFEOFCAMTYGUND-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 2815 nM (pChEMBL 5.550000190734863)
Descriptors: MW 399.43, ALogP 1.65, HBA 7, HBD 3, PSA 120.99, QED 0.61
Compound (SMILES): Cc1nc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c(=O)n1CC(F)(F)F
InChIKey: IXMNBHPNQQLFMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR-141716 from human CB1 receptor transfected in HEK293 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 453.25, ALogP 5.43, HBA 5, HBD 0, PSA 52.71, QED 0.42
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCN3Cc4ccccc4CC3=O)CC2)cc(C(F)(F)F)n1
InChIKey: IVLRTSCKCRHEJC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 489.59, ALogP 4.28, HBA 5, HBD 0, PSA 52.57, QED 0.57
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(NC(=O)CC(C)C)ccc21
InChIKey: PDHNNOYKJIZSKB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 6503 nM (pChEMBL 5.190000057220459)
Descriptors: MW 510.62, ALogP 4.3, HBA 7, HBD 3, PSA 129.86, QED 0.43
Compound (SMILES): CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1cccc2c1ccn2CC(=O)O
InChIKey: USVDKVGSRMENDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]L-783483 from human PPAR alpha by SPA assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 489.54, ALogP 5.9, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1ccc2c(ccn2CC(=O)O)c1
InChIKey: XNMKUDNOJPRNBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]L-783483 from human PPAR alpha by SPA assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 489.54, ALogP 5.9, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): CCc1nc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c(=O)n1CC(F)(F)F
InChIKey: KYINRGKLNGUUGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR-141716 from human CB1 receptor transfected in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 467.28, ALogP 5.68, HBA 5, HBD 0, PSA 52.71, QED 0.39
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCO)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: MZLLOCKOYWOFPI-QPLCGJKRSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Displacement of [3H]4-OHT from ERRgamma
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.52, ALogP 4.67, HBA 4, HBD 2, PSA 52.93, QED 0.51
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(NC(=O)CN(C)C)ccc21
InChIKey: HSTLIICRVDXPPR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 5805 nM (pChEMBL 5.239999771118164)
Descriptors: MW 511.6, ALogP 2.81, HBA 8, HBD 3, PSA 133.1, QED 0.44
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)NCCC(C)C)s3)ncnc2cc1OCCCN1CCOCC1
InChIKey: HBNGNYDOGUNIOV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 528.68, ALogP 3.64, HBA 10, HBD 2, PSA 110.73, QED 0.32
Compound (SMILES): CCCCn1nnc2cc(C(=O)O)ccc21
InChIKey: XJQNSWOCRCXWHF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 219.24, ALogP 1.93, HBA 4, HBD 1, PSA 68.01, QED 0.85
Compound (SMILES): CCn1nnc2cc(C(=O)O)ccc21
InChIKey: YFLSBGGTASGZIL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 191.19, ALogP 1.15, HBA 4, HBD 1, PSA 68.01, QED 0.77
Compound (SMILES): O=C(O)Cn1ccc2cc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)ccc21
InChIKey: KAFMYLUZZVTZNM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]L-783483 from human PPAR alpha by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.46, ALogP 4.94, HBA 5, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): O=c1c2nn(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)c2ncn1C1CCCCC1
InChIKey: BSDMJYSSFPMYNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR-141716 from human CB1 receptor transfected in HEK293 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 439.35, ALogP 6.06, HBA 5, HBD 0, PSA 52.71, QED 0.39
Compound (SMILES): O=c1c2nn(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)c2ncn1CC(F)(F)F
InChIKey: TZMLQWOKHPFVET-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR-141716 from human CB1 receptor transfected in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 439.22, ALogP 5.12, HBA 5, HBD 0, PSA 52.71, QED 0.45
Compound (SMILES): COc1cc2c(Nc3nc(C(=O)Nc4ccc(F)cc4)c[nH]3)ncnc2cc1OCCCN1CCOCC1
InChIKey: CZWFMNGZVXFFDM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 521.55, ALogP 3.6, HBA 9, HBD 3, PSA 126.52, QED 0.27
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of human recombinant ARK5
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): COc1cc(C2=C(c3cc[nH]c3)C(=O)NC2=O)cc(OC)c1OC
InChIKey: NSRCSPNAUNAFIF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.32, ALogP 1.61, HBA 5, HBD 2, PSA 89.65, QED 0.81
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2cccc(Cl)c2)/C1=C(\O)OCC=C(c1ccccc1)c1ccccc1
InChIKey: GFNXRIFKRJYOHV-KDJFERLWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 499.99, ALogP 7.17, HBA 4, HBD 2, PSA 79.12, QED 0.34
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccccc1Cl
InChIKey: DRERWZQTMBLMNH-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding to human 5HT2A receptor expressed in CHO cells
Measurement: EC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.87, ALogP 5.02, HBA 3, HBD 1, PSA 29.85, QED 0.55
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)o3)ncnc2cc1OCCCN1CCOCC1
InChIKey: LTAXYBWNTNCTIU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 536.56, ALogP 3.79, HBA 10, HBD 2, PSA 123.87, QED 0.27
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1ccccc1
InChIKey: HVQJGNALTWNDMX-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 288.31, ALogP 2.74, HBA 2, HBD 2, PSA 61.96, QED 0.71
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2cccc(Cl)c2)/C1=C(\O)OC/C(C)=C/c1ccccc1
InChIKey: VIVLUFQYGHDDPU-XSUSWHJPSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 437.92, ALogP 6.15, HBA 4, HBD 2, PSA 79.12, QED 0.53
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccc([N+](=O)[O-])cc21
InChIKey: OYKPIQPOIFLQQH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.48, ALogP 3.22, HBA 8, HBD 2, PSA 143.9, QED 0.44
Compound (SMILES): COCCn1nnc2cc(C(=O)O)ccc21
InChIKey: RWCLVDWQBBGEMO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 221.22, ALogP 0.78, HBA 5, HBD 1, PSA 77.24, QED 0.82
Compound (SMILES): CCC(C)n1nnc2cc(C(=O)O)ccc21
InChIKey: BSUDIZPMECTOIS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 219.24, ALogP 2.1, HBA 4, HBD 1, PSA 68.01, QED 0.86
Compound (SMILES): O=C1N[C@@H]2c3ccccc3C(C3=C(O)[C@](Cc4ccccc4)(C[C@H](O)[C@H](Cc4ccccc4)NC(=O)O[C@H]4CCOC4)N=C3)C2O1
InChIKey: XCHMQMOYZOJJSC-GEDBXPITSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against isolated wild-type HIV1 protease
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 623.71, ALogP 4.69, HBA 8, HBD 4, PSA 138.71, QED 0.26
Compound (SMILES): CCN(C(=O)Cc1cnc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)s1)c1ccccc1
InChIKey: UCPDUMRVOIJGJU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 562.7, ALogP 4.54, HBA 10, HBD 1, PSA 101.94, QED 0.25
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2cccc(Cl)c2)/C1=C(\O)OCC(=O)Nc1ccccc1
InChIKey: SBDOPWHJKWSKJA-BSYVCWPDSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.88, ALogP 4.68, HBA 5, HBD 3, PSA 108.22, QED 0.56
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2cccc(Cl)c2)/C1=C(\O)OCc1ccc2ccccc2c1
InChIKey: ATXYLDZXMZKXHP-WNAAXNPUSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.92, ALogP 6.4, HBA 4, HBD 2, PSA 79.12, QED 0.44