lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: PZUWUDNQJZKYRR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 516.6, ALogP 3.73, HBA 7, HBD 2, PSA 118.18, QED 0.2
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccccc3)C(=O)C(=O)O)ccc21
InChIKey: TVTJPMOFUPMWSY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 488.54, ALogP 3.25, HBA 6, HBD 3, PSA 129.18, QED 0.26
Compound (SMILES): c1ccc2nc(-c3ccc4c(c3)OCO4)ccc2c1
InChIKey: VQHLFUQPZRTKIV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.27, ALogP 3.63, HBA 3, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): N[C@@H](CO)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H](N)CO)ccc1C2=O
InChIKey: QEHQUPFKVXNRDD-PMACEKPBSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human JR8 cells by TRAP assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 554.56, ALogP -3.21, HBA 10, HBD 8, PSA 243.04, QED 0.1
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KUSOVIFHNPOWCX-FTYNLOLUSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis AChBP
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1665.92
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: BHGZSJBFLBMODY-MVPSLEAZSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis AChBP
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1623.84
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: YTVBYQFZJIVTAI-PGXDWVJQSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis AChBP
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1176.43
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: ONFRBJNNWKMBKB-PJXLCCQKSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis AChBP
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 1290.54
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: QEQQXXIXIWJXHP-AXSCRYKOSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis AChBP
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1387.66
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: GFLCJKRFGJHLJU-DNMWBBKNSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis AChBP
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1502.74
Compound (SMILES): N#Cc1ccc(S(=O)(=O)/N=C(\N)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: OQIBXTHHXDTIBJ-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 463.95, ALogP 3.72, HBA 4, HBD 1, PSA 111.91, QED 0.47
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: IKPJWGNTDNCFPS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 497.53, ALogP 5.53, HBA 7, HBD 0, PSA 75.47, QED 0.29
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: PEGWVOKOYYAQEV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 610.69, ALogP 5.63, HBA 9, HBD 0, PSA 87.94, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: KJIYUIPYOIACDW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 594.69, ALogP 6.39, HBA 8, HBD 0, PSA 78.71, QED 0.16
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCn1cncn1
InChIKey: TXXALIOZTNGKSD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 592.63, ALogP 5.59, HBA 10, HBD 0, PSA 106.18, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: XFEYXKJPGONJJO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 623.73, ALogP 5.54, HBA 9, HBD 0, PSA 81.95, QED 0.18
Compound (SMILES): CCN1CCN(CCCOc2cc3nccc(Oc4ccc(-c5cnc(Cc6ccccc6)n(C)c5=O)cc4F)c3cc2OC)CC1
InChIKey: BJLCYGZYAODRFD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 637.76, ALogP 5.93, HBA 9, HBD 0, PSA 81.95, QED 0.16
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCC(O)CC1
InChIKey: DPYBSRNXAWRENB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 624.71, ALogP 5.75, HBA 9, HBD 1, PSA 98.94, QED 0.19
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(Cc5ccccc5)[nH]c4=O)cc3F)c2cc1OC
InChIKey: VFNQFMVWZBQRKK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 483.5, ALogP 5.52, HBA 6, HBD 1, PSA 86.33, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4c(C)nc(Cc5ccccc5)[nH]c4=O)cc3F)c2cc1OC
InChIKey: LNXBIINVDNXZNZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 497.53, ALogP 5.83, HBA 6, HBD 1, PSA 86.33, QED 0.3
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(I)cc2)c(=O)c2c(N)scc12
InChIKey: QHJVWGMKHIFEDX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of R-PIA-mediated ERK1/2 phosphorylation
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 441.25, ALogP 2.81, HBA 7, HBD 1, PSA 87.21, QED 0.5
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(OC(C)=O)cc2)c(=O)c2c(N)scc12
InChIKey: HTSZYTQVIVQGMU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of R-PIA-mediated ERK1/2 phosphorylation
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 373.39, ALogP 2.13, HBA 9, HBD 1, PSA 113.51, QED 0.55
Compound (SMILES): COc1ccc(OC)c(C(O)c2coc3ccc(O)c(CN4CCOCC4)c23)c1
InChIKey: OYQPVPVZRXYJSS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.44, ALogP 3.07, HBA 7, HBD 2, PSA 84.53, QED 0.66
Compound (SMILES): O=C(NC(C(=O)c1ccccc1)N1CCOCC1)c1cccs1
InChIKey: JCFIOQRTKLVPAV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.41, ALogP 2.02, HBA 5, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CCCC#Cc1ccc(-c2c(CC)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: OTFCHVZCYDGYMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 919.6 nM (pChEMBL 6.039999961853027)
Descriptors: MW 515.51, ALogP 6.75, HBA 5, HBD 1, PSA 50.16, QED 0.37
Compound (SMILES): CCCC#Cc1ccc(-c2c(CC)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: BILKPDKWPYENSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 309.9 nM (pChEMBL 6.510000228881836)
Descriptors: MW 529.54, ALogP 7.14, HBA 5, HBD 1, PSA 50.16, QED 0.35
Compound (SMILES): CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCC(C)C)s1
InChIKey: IXEWYTLXTLCWOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 1206 nM (pChEMBL 5.920000076293945)
Descriptors: MW 529.54, ALogP 7, HBA 5, HBD 1, PSA 50.16, QED 0.35
Compound (SMILES): CCC/C=C/c1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: IHFQVFSRVQQXSC-RMKNXTFCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 3838.3 nM (pChEMBL 5.420000076293945)
Descriptors: MW 503.5, ALogP 7.16, HBA 5, HBD 1, PSA 50.16, QED 0.37
Compound (SMILES): C[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C
InChIKey: WGVPSTQRQHGEEP-QRWLVFNGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 377.52, ALogP 4.78, HBA 6, HBD 1, PSA 45.98, QED 0.53
Compound (SMILES): CN1CCN(Cc2csc(N)c2C(=O)c2ccc(Cl)cc2)CC1
InChIKey: FBLJFWZLJFATLC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 349.89, ALogP 2.96, HBA 5, HBD 1, PSA 49.57, QED 0.86
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: LXGVFBXRKSCESU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 516.6, ALogP 3.73, HBA 7, HBD 2, PSA 118.18, QED 0.2
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3ccccc3)C(=O)C(=O)O)cc21
InChIKey: DHHXMGSLWWCWPF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 31700 nM (pChEMBL 4.5)
Descriptors: MW 488.54, ALogP 3.25, HBA 6, HBD 3, PSA 129.18, QED 0.26
Compound (SMILES): CCOC(=O)CCC(=O)N(Cc1ccccc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: KAYAWKRNJYZZLR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 544.65, ALogP 4.51, HBA 7, HBD 2, PSA 118.18, QED 0.21
Compound (SMILES): N#Cc1ccc(S(=O)(=O)/N=C(\N)N2C[C@@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: OQIBXTHHXDTIBJ-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 463.95, ALogP 3.72, HBA 4, HBD 1, PSA 111.91, QED 0.47
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccc(I)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: WNIKBWSRQFAMIH-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 564.84, ALogP 4.45, HBA 3, HBD 1, PSA 88.12, QED 0.29
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccc(I)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: WNIKBWSRQFAMIH-FQEVSTJZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor by [35S]GTPgammaS binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 564.84, ALogP 4.45, HBA 3, HBD 1, PSA 88.12, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(C(N)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: CFZUQQDNJOFAHF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 512.54, ALogP 4.99, HBA 8, HBD 1, PSA 101.49, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(C(NC(=O)CN(C)C)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: HYTIIUMBEDDHGX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 597.65, ALogP 4.71, HBA 9, HBD 1, PSA 107.81, QED 0.25
Compound (SMILES): CCC(=O)NC(c1ccccc1)c1ncc(-c2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)c(=O)n1C
InChIKey: GXVVHBLXRQHBSX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 568.61, ALogP 5.56, HBA 8, HBD 1, PSA 104.57, QED 0.25
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(C(NC(=O)CCSC)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: UGUJTUUACHEEGS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 614.7, ALogP 5.9, HBA 9, HBD 1, PSA 104.57, QED 0.2
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(C(NC(=O)N(C)C)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: TWIHIHMDOCRFES-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 583.62, ALogP 5.3, HBA 8, HBD 1, PSA 107.81, QED 0.26
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Cc5ccc(C)cc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: ATTJPKDHHQLOJJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 624.71, ALogP 5.94, HBA 9, HBD 0, PSA 87.94, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Cc5ccc(F)cc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: MYPQPZOTEGVVQY-UHFFFAOYSA-N
Target: Hepatocyte growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14210
Assay: Inhibition of human recombinant HGF-mediated cMet phosphorylation in human PC3 cells
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 628.68, ALogP 5.77, HBA 9, HBD 0, PSA 87.94, QED 0.17
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(Nc5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: BJPFHTCZRZBWRU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 498.51, ALogP 5.69, HBA 8, HBD 1, PSA 87.5, QED 0.31
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(Nc5ccccc5F)n(C)c4=O)cc3F)c2cc1OC
InChIKey: QZCOGTMXBBPDKK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 516.5, ALogP 5.83, HBA 8, HBD 1, PSA 87.5, QED 0.29
Compound (SMILES): Nc1scc2c(C(=O)O)nn(-c3ccccc3)c(=O)c12
InChIKey: XOQUOBZQPFFOSV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the fibrillation of the Beta-Amyloid Protein Fragment, A-beta 1-42. (Class of assay: confirmatory) [Related pubchem assays: 1460, 1468 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.3, ALogP 1.73, HBA 6, HBD 2, PSA 98.21, QED 0.75
Compound (SMILES): COc1ccc(-n2nc(C(=O)O)c3csc(N)c3c2=O)cc1
InChIKey: URXQISGQPOMOOS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1468 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 317.33, ALogP 1.74, HBA 7, HBD 2, PSA 107.44, QED 0.76
Compound (SMILES): CN1CCN(CC(=O)N2N=C(c3cccs3)CC2c2ccco2)CC1
InChIKey: FYTITWWUAXVSGM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.47, ALogP 2.27, HBA 6, HBD 0, PSA 52.29, QED 0.84
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
InChIKey: HVJBWTVMRIOTEL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human PPARalpha ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.97, ALogP 6.01, HBA 5, HBD 2, PSA 75.11, QED 0.22
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)OCC
InChIKey: GJJDMFOJAUUPSS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 436.02, ALogP 6.48, HBA 6, HBD 1, PSA 64.11, QED 0.14
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)O
InChIKey: DLURBYNSENSGOL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 430.96, ALogP 5.94, HBA 6, HBD 2, PSA 88, QED 0.18
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)OCC
InChIKey: ORXHKXASVGJXOO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 459.02, ALogP 6.42, HBA 7, HBD 1, PSA 77, QED 0.12
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Oc2ccc3ncccc3c2)n1)C(=O)O
InChIKey: UBZJCDDNXHNSNF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 431.95, ALogP 5.99, HBA 6, HBD 1, PSA 85.2, QED 0.18
Compound (SMILES): CCC/C=C/c1ccc(-c2c(C)c(C(=O)NN3CC4CCCC4C3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: FMCJCDCQEHZHJC-WEVVVXLNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 5412.8 nM (pChEMBL 5.269999980926514)
Descriptors: MW 529.54, ALogP 7.41, HBA 5, HBD 1, PSA 50.16, QED 0.35
Compound (SMILES): CCCCCc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: DNCAQTJFFOGJNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 6346 nM (pChEMBL 5.199999809265137)
Descriptors: MW 505.52, ALogP 7.08, HBA 5, HBD 1, PSA 50.16, QED 0.33
Compound (SMILES): CCCCCc1ccc(-c2c(C)c(C(=O)NN3CC4CCCC4C3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: UGKWGYCMVMEFGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 3664.3 nM (pChEMBL 5.440000057220459)
Descriptors: MW 531.55, ALogP 7.33, HBA 5, HBD 1, PSA 50.16, QED 0.31
Compound (SMILES): CCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: MEQSBZUEHSGFIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 4328.3 nM (pChEMBL 5.360000133514404)
Descriptors: MW 487.46, ALogP 6.11, HBA 5, HBD 1, PSA 50.16, QED 0.45
Compound (SMILES): Nc1scc(CN2CCN(C3CCCCC3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIKey: PNTFMBLZDHRWEH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 418.01, ALogP 4.67, HBA 5, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): Nc1scc(CN2CCN(c3ccccc3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIKey: WBVSHKCZLDSJBP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 411.96, ALogP 4.54, HBA 5, HBD 1, PSA 49.57, QED 0.63
Compound (SMILES): Nc1scc(CN2CCN(Cc3ccccc3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIKey: VLUIIUMESZDQJJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 425.99, ALogP 4.53, HBA 5, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): Nc1scc(CN2CCN(c3ccc(F)cc3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIKey: KYYXRPCNRQBMKL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 429.95, ALogP 4.68, HBA 5, HBD 1, PSA 49.57, QED 0.6
Compound (SMILES): Nc1scc(CN2CCN(c3ccc(Cl)cc3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIKey: WTJJQPAIMDOFHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 446.4, ALogP 5.19, HBA 5, HBD 1, PSA 49.57, QED 0.55
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccccc3)C(=O)CCC(=O)O)ccc21
InChIKey: UAUACFOAEMSSGJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 516.6, ALogP 4.03, HBA 6, HBD 3, PSA 129.18, QED 0.27
Compound (SMILES): CCOC(=O)CCC(=O)N(Cc1ccccc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: MTTOKWJETCFANC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 544.65, ALogP 4.51, HBA 7, HBD 2, PSA 118.18, QED 0.21
Compound (SMILES): CCOC(=O)CCC(=O)N(Cc1ccccn1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: RQOLDEOLODYRCM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 545.64, ALogP 3.91, HBA 8, HBD 2, PSA 131.07, QED 0.21
Compound (SMILES): c1ccc2nc(-c3ccncc3)ccc2c1
InChIKey: KTDMTKZWKXFJHS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 206.25, ALogP 3.3, HBA 2, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: DUTNABYDBFVZOA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 516.5, ALogP 5.83, HBA 8, HBD 1, PSA 87.5, QED 0.29
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: ONSZEUCTVQJHOZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14210
Assay: Inhibition of human recombinant HGF-mediated cMet phosphorylation in human PC3 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 629.66, ALogP 5.92, HBA 10, HBD 1, PSA 99.97, QED 0.18
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(Nc5cccc(F)c5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: DRSPEQIWHFQYLU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 516.5, ALogP 5.83, HBA 8, HBD 1, PSA 87.5, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(Nc5ccc(C(F)(F)F)cc5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: WKDSRSWTJRXFHC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 566.51, ALogP 6.71, HBA 8, HBD 1, PSA 87.5, QED 0.22
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4ccc(Cc5ccccc5)nn4)cc3F)c2cc1OC
InChIKey: KOSDHWQYVDNUML-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of phosphorylated RON
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.5, ALogP 6.23, HBA 6, HBD 0, PSA 66.36, QED 0.28
Compound (SMILES): Nc1nccnc1C(=O)N/N=C/c1ccco1
InChIKey: WXWFKTCRHHDZGX-MKMNVTDBSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 231.22, ALogP 0.42, HBA 6, HBD 2, PSA 106.4, QED 0.59
Compound (SMILES): NC(=O)c1nnc2ccccc2c1N
InChIKey: FCYPWSQPDXUBPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 188.19, ALogP 0.31, HBA 4, HBD 2, PSA 94.89, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(N)c(C(N)=O)cc12
InChIKey: FTCRBMKEFJIWRX-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 37920 nM (pChEMBL 4.420000076293945)
Descriptors: MW 267.29, ALogP 1.41, HBA 5, HBD 2, PSA 99.82, QED 0.73
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Cc1nccs1
InChIKey: WFWGXGWFVIRPEA-UHFFFAOYSA-N
Target: ATP phosphoribosyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN1
Assay: Inhibition of Mycobacterium tuberculosis HisG assessed as phosphoribosyl ATP production by spectrophotometry
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.52, ALogP 4.57, HBA 7, HBD 0, PSA 68.63, QED 0.42
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(NCc2ccc3ncccc3c2)n1)C(=O)O
InChIKey: GFVINPFCXHFGPG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 444.99, ALogP 5.81, HBA 6, HBD 2, PSA 88, QED 0.17
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(NCc2ccc3ncccc3c2)n1)C(=O)OCC
InChIKey: BFCFGUPNXICZMR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 assessed as suppression of A23187-induced product formation
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 473.04, ALogP 6.28, HBA 7, HBD 1, PSA 77, QED 0.11
Compound (SMILES): CCC#Cc1ccc(-c2c(C)c(C(=O)NN3CC4CCCC4C3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: YKLSZNWGSXYNNL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 513.49, ALogP 6.35, HBA 5, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): CCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: GNVYTDPQYLDLJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 1057.8 nM (pChEMBL 5.980000019073486)
Descriptors: MW 501.48, ALogP 6.5, HBA 5, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CCCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: PGENRRWCNZXZQN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 310.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 515.51, ALogP 6.89, HBA 5, HBD 1, PSA 50.16, QED 0.29
Compound (SMILES): CCCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CC4CCCC4C3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: OVCBVNXWJQGESU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 541.55, ALogP 7.13, HBA 5, HBD 1, PSA 50.16, QED 0.27
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C)cc1
InChIKey: XUMMBVXGIOJOPC-PWSUYJOCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 299.35, ALogP 0.29, HBA 5, HBD 1, PSA 83.91, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1
InChIKey: KATQZGNGQJYXSJ-KOLCDFICSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 285.32, ALogP -0.02, HBA 5, HBD 1, PSA 83.91, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](O)CN1S(C)(=O)=O
InChIKey: CHMKPIIZEKXJIC-RITPCOANSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 223.25, ALogP -1.45, HBA 5, HBD 1, PSA 83.91, QED 0.58
Compound (SMILES): Cc1ccc(N2CCN(Cc3csc(N)c3C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: QQBFTEIZJXNNOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 425.99, ALogP 4.85, HBA 5, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): Nc1scc(CN2CCN(c3ccc4c(c3)OCO4)CC2)c1C(=O)c1ccc(Cl)cc1
InChIKey: VETJLOKKGTWBFO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 455.97, ALogP 4.27, HBA 7, HBD 1, PSA 68.03, QED 0.58
Compound (SMILES): N#Cc1ccc(N2CCN(Cc3csc(N)c3C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: GBEKMUYDTMZKOO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 436.97, ALogP 4.41, HBA 6, HBD 1, PSA 73.36, QED 0.6
Compound (SMILES): Nc1scc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIKey: PIGHLLPGQFTIDD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 479.95, ALogP 5.56, HBA 5, HBD 1, PSA 49.57, QED 0.49
Compound (SMILES): CCOC(=O)CN(C(=O)c1ccccc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: DGZFABMGTRRPRQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 516.6, ALogP 3.85, HBA 7, HBD 2, PSA 118.18, QED 0.25
Compound (SMILES): COC(=O)C(Cc1ccccc1)C(=O)Nc1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: ZQSJJTDVDYTSRZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 516.6, ALogP 3.61, HBA 7, HBD 3, PSA 126.97, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)nc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: UVNDVSUMHWZESZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14210
Assay: Inhibition of human recombinant HGF-mediated cMet phosphorylation in human PC3 cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 612.66, ALogP 5.18, HBA 11, HBD 1, PSA 112.86, QED 0.2
Compound (SMILES): O=c1c(C(c2ccc([N+](=O)[O-])cc2)n2ccnc2)coc2ccccc12
InChIKey: GQUCRMYPRQVAIK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 347.33, ALogP 3.54, HBA 6, HBD 0, PSA 91.17, QED 0.42
Compound (SMILES): O=C(CC(NC(=O)c1ccccc1)c1ccccc1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: STLROCJHRRQOKA-UHFFFAOYSA-N
Target: ATP phosphoribosyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN1
Assay: Inhibition of Mycobacterium tuberculosis HisG assessed as phosphoribosyl ATP production by spectrophotometry
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.49, ALogP 4.7, HBA 6, HBD 2, PSA 114.23, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc2c(/N=N/c3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1
InChIKey: GDHWAXDSTKHEAZ-QURGRASLSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of GST-tagged human recombinant CK2alpha (1 to 335 residues) expressed in Escherichia coli BL21 by radiometric kinase assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.41, ALogP 4.97, HBA 8, HBD 3, PSA 162.69, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCCOCOC2)cc1
InChIKey: LNGFUEZUSQANCV-DOEKTCAHSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateARV2/SF2) (HIV-1)
UniProt: P03369
Assay: Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV protease. Int. J. Pep. Protein Res. 1990, 36, 544-550).
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 564.7, ALogP 3.19, HBA 8, HBD 2, PSA 123.63, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOCOC2)cc1
InChIKey: LEJNWIFUYPPOMU-AYRHNUGRSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateARV2/SF2) (HIV-1)
UniProt: P03369
Assay: Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV protease. Int. J. Pep. Protein Res. 1990, 36, 544-550).
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 550.67, ALogP 2.8, HBA 8, HBD 2, PSA 123.63, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCCOCOC2)cc1
InChIKey: LNGFUEZUSQANCV-FXVJXKIMSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateARV2/SF2) (HIV-1)
UniProt: P03369
Assay: Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV protease. Int. J. Pep. Protein Res. 1990, 36, 544-550).
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 564.7, ALogP 3.19, HBA 8, HBD 2, PSA 123.63, QED 0.4
Compound (SMILES): O=CNc1cc(C(O)CNCCCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O
InChIKey: BUDKUWZRNIESPK-OPIJFSDVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04274
Assay: Agonist activity at adrenergic beta2 receptor in Syrian hamster DDT1 MF2 cells assessed as stimulation of cAMP accumulation by radioimmunoassay in presence of 1 uM DPCPX
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 517.54, ALogP -0.77, HBA 13, HBD 8, PSA 207.14, QED 0.08
Compound (SMILES): Nc1cc(C(O)CNCCCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O
InChIKey: GOLWWZBJPUAEDB-SYDIUPFYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04274
Assay: Agonist activity at adrenergic beta2 receptor in Syrian hamster DDT1 MF2 cells assessed as stimulation of cAMP accumulation by radioimmunoassay in presence of 1 uM DPCPX
Measurement: EC50 = 1087 nM (pChEMBL 5.960000038146973)
Descriptors: MW 489.53, ALogP -0.76, HBA 13, HBD 8, PSA 204.06, QED 0.1
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(C3CCC(N)=NC3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: JLKDEEFFWQESQM-YNMFNDETSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 553.73, ALogP 1.68, HBA 7, HBD 5, PSA 180.75, QED 0.22
Compound (SMILES): Cc1nccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)n1
InChIKey: DCUSGCCZHGGHAR-SANMLTNESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 549.7, ALogP 2.21, HBA 7, HBD 4, PSA 168.15, QED 0.22
Compound (SMILES): NCCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(CN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: FHYYSYMCUOCQDL-DEOSSOPVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 530.7, ALogP 0.91, HBA 7, HBD 5, PSA 173.64, QED 0.27
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)N(CCO)CCO
InChIKey: FWCLJWFPOGWWGB-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.2, ALogP 1.81, HBA 4, HBD 3, PSA 89.45, QED 0.75
Compound (SMILES): CC(C)CNC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: BYIWWNFPZQURQP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 312.2, ALogP 3.77, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): CC(C)CCNC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: HXGRLHIMYKDBTK-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 326.23, ALogP 4.16, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: GHDFQSNRQTWWIV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 312.2, ALogP 3.87, HBA 2, HBD 1, PSA 48.99, QED 0.93
Compound (SMILES): O=C(NCCCO)c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1
InChIKey: ZVDOMRPIIXYELY-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.16, ALogP 2.63, HBA 3, HBD 3, PSA 78.01, QED 0.58
Compound (SMILES): O=C(c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1)N(CCO)CCO
InChIKey: LHAWYJFPZZTEGO-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.19, ALogP 1.95, HBA 4, HBD 3, PSA 89.45, QED 0.69
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(-c3ccccc3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1Cl
InChIKey: HKSXTWRWGKQASJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 566.82, ALogP 9.22, HBA 6, HBD 2, PSA 62.73, QED 0.22
Compound (SMILES): CSc1nc(Nc2ccc(C(F)(F)F)c(Cl)c2)c2nc(Nc3c(Cl)cccc3Cl)sc2n1
InChIKey: KAHKFGHCZCZCQA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 536.82, ALogP 8.27, HBA 7, HBD 2, PSA 62.73, QED 0.2
Compound (SMILES): CS(=O)(=O)c1nc(Nc2ccc(C(F)(F)F)c(Cl)c2)c2nc(Nc3c(Cl)cccc3Cl)sc2n1
InChIKey: VVBMATGPKFVLBV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 568.82, ALogP 6.96, HBA 8, HBD 2, PSA 96.87, QED 0.25
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCC3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: RFNPVIJJFNCWFA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 511.36, ALogP 7.11, HBA 7, HBD 2, PSA 65.97, QED 0.3
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(Oc3ccc4oc(-c5ccccc5O)cc(=O)c4c3)ccc12
InChIKey: CJCZALRHRMPKCY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-stimulated mouse RAW264.7 cells by Griess method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.47, ALogP 6.44, HBA 7, HBD 2, PSA 110.11, QED 0.29
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)c(C)c1NC(=O)Nc1ccccc1
InChIKey: ZONLNFCQXFMPRB-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.47, ALogP 3.72, HBA 4, HBD 2, PSA 91.65, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)Nc1coc(S(=O)(=O)N2CCCCC2)c1
InChIKey: SJQNVILBHIEWSY-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.41, ALogP 3.1, HBA 4, HBD 2, PSA 91.65, QED 0.89
Compound (SMILES): Cc1[nH]c(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccccc1
InChIKey: YXUDTFWOGQONTM-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.46, ALogP 3.14, HBA 3, HBD 3, PSA 94.3, QED 0.78
Compound (SMILES): Cc1c(NC(=O)Nc2ccccc2)cc(S(=O)(=O)N2CCCCC2)n1C
InChIKey: RJMOQFZPDXQREC-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.48, ALogP 3.15, HBA 4, HBD 2, PSA 83.44, QED 0.86
Compound (SMILES): Cn1nc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccccc1
InChIKey: YTGOQZGHNWFRQP-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.44, ALogP 2.24, HBA 5, HBD 2, PSA 96.33, QED 0.87
Compound (SMILES): NCCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2ccc(CN)cc2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: WLGUYBBQGLSJOT-DEOSSOPVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 530.7, ALogP 0.91, HBA 7, HBD 5, PSA 173.64, QED 0.27