lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](Oc5ccc(F)cc5)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: MQWHYEKERKXFQY-ZEQRLZLVSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 574.64, ALogP 3.86, HBA 10, HBD 4, PSA 132.7, QED 0.21
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](Oc5ccc(F)cc5F)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: NSWYQWBLEMTVKT-UPVQGACJSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 592.63, ALogP 4, HBA 10, HBD 4, PSA 132.7, QED 0.2
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](Oc5cc(F)cc(F)c5)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: NLXAJRNAHYRPPY-ZEQRLZLVSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 592.63, ALogP 4, HBA 10, HBD 4, PSA 132.7, QED 0.2
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@@H](O)[C@@H](Oc5ccc(F)cc5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: MQWHYEKERKXFQY-RPWUZVMVSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 574.64, ALogP 3.86, HBA 10, HBD 4, PSA 132.7, QED 0.21
Compound (SMILES): c1csc(-c2ccc(OCCCN3CCCCC3)cc2)c1
InChIKey: FNMSKRVJSVGVRH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 301.46, ALogP 4.67, HBA 3, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): c1coc(-c2ccc(OCCCN3CCCCC3)cc2)c1
InChIKey: WZSXQZNHMKLIIQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 285.39, ALogP 4.2, HBA 3, HBD 0, PSA 25.61, QED 0.74
Compound (SMILES): c1cc(C2CCCO2)ccc1OCCCN1CCCCC1
InChIKey: HRANJBOYBLKELU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: Ki = 2747 nM (pChEMBL 5.559999942779541)
Descriptors: MW 289.42, ALogP 3.79, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(S(N)(=O)=O)cc1
InChIKey: UDDMXLGFVDCGOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 596.75, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1cccc(S(N)(=O)=O)c1
InChIKey: NJYTXODBJNKKHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 596.75, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Cc1ccc(S(N)(=O)=O)cc1
InChIKey: ASDLWBSDLJPGLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 610.78, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.25
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCc1ccc(S(N)(=O)=O)cc1
InChIKey: AXVQXDKRGPCGGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 624.81, ALogP 6.12, HBA 6, HBD 1, PSA 96.18, QED 0.23
Compound (SMILES): CO[C@@H]1CN(O)C[C@@H](CO)O1
InChIKey: DDGFQVLRNHHLCM-WDSKDSINSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine kidney beta-D-galactosidase after 10 to 20 mins
Measurement: Ki = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 163.17, ALogP -0.96, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): CN(C)CCNC(=O)c1cc(Br)c2c(c1)NC(=O)/C2=N\NC(=O)Cc1ccc2c(c1)CCO2
InChIKey: BJGIEJRFLALZSQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 514.38, ALogP 1.69, HBA 6, HBD 3, PSA 112.13, QED 0.49
Compound (SMILES): CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: JGEBLDKNWBUGRZ-HXUWFJFHSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.56, ALogP 2.15, HBA 8, HBD 1, PSA 115.65, QED 0.44
Compound (SMILES): c1c[nH]c(-c2ccc(OCCCN3CCCCC3)cc2)n1
InChIKey: FHBHXTHCXKMLDG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 285.39, ALogP 3.33, HBA 3, HBD 1, PSA 41.15, QED 0.83
Compound (SMILES): Cn1nccc1-c1ccc(OCCCN2CCCCC2)cc1
InChIKey: XBIDNEGDXXMQIB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 299.42, ALogP 3.34, HBA 4, HBD 0, PSA 30.29, QED 0.77
Compound (SMILES): c1ncc(-c2ccc(OCCCN3CCCCC3)cc2)o1
InChIKey: BRGURMHCXCHXFJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: Ki = 1194 nM (pChEMBL 5.920000076293945)
Descriptors: MW 286.38, ALogP 3.6, HBA 4, HBD 0, PSA 38.5, QED 0.76
Compound (SMILES): c1cc(C2=NCCO2)ccc1OCCCN1CCCCC1
InChIKey: HZEJDUONRSVLKB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 2.72, HBA 4, HBD 0, PSA 34.06, QED 0.75
Compound (SMILES): C1=C(c2ccc(OCCCN3CCCCC3)cc2)CCC1
InChIKey: ZSGUUFCXNQUDKV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 285.43, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): c1cc(C2CCCCC2)ccc1OCCCN1CCCCC1
InChIKey: FBZSCRZWBGBTTM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 301.47, ALogP 4.99, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): c1cc(N2CCCCC2)ccc1OCCCN1CCCCC1
InChIKey: UBMOUNGQOGVEEQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: Ki = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 302.46, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): c1cc(C2CCCCO2)ccc1OCCCN1CCCCC1
InChIKey: ZYMQTVWPXPPWAB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: Ki = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 303.45, ALogP 4.18, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): c1cc(C2CCOCC2)ccc1OCCCN1CCCCC1
InChIKey: NKRCEHXULWAAKV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 303.45, ALogP 3.84, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): c1cc(-c2ccc3c(c2)OCO3)ccc1OCCCN1CCCCC1
InChIKey: SJTLVMWWYORGEH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 339.44, ALogP 4.34, HBA 4, HBD 0, PSA 30.93, QED 0.73
Compound (SMILES): COc1ccccc1-c1ccc(OCCCN2CCCCC2)cc1
InChIKey: QCBWHGJPALSFJR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 325.45, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): O=C(c1ccccc1-c1ccc(OCCCN2CCCCC2)cc1)N1CCCCC1
InChIKey: BCFDOHOQDUCYBU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 406.57, ALogP 5.23, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: MJOSWDSZKHMYMF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.49, ALogP 4.79, HBA 4, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): CN(C)C1CCC(c2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: NBCFVKKQKAXINS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 344.54, ALogP 4.53, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): Cc1nc(C)c(-c2ccc3cc(CCN4CCCC4C)ccc3n2)cc1C#N
InChIKey: ABCLYDOXFRWKNB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 370.5, ALogP 4.81, HBA 4, HBD 0, PSA 52.81, QED 0.66
Compound (SMILES): Cc1nc(C)c(-c2ccc3cc(CCN4CCCC4C)ccc3n2)cc1C(N)=O
InChIKey: CPBHHACTFPYERR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.52, ALogP 4.04, HBA 4, HBD 1, PSA 72.11, QED 0.72
Compound (SMILES): COC(=O)c1c(C)noc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: YYOMPWSMTVASEY-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 379.46, ALogP 4.01, HBA 6, HBD 0, PSA 68.46, QED 0.62
Compound (SMILES): COC(=O)c1cc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)on1
InChIKey: XDOIAYJZSYKQCS-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 365.43, ALogP 3.7, HBA 6, HBD 0, PSA 68.46, QED 0.64
Compound (SMILES): CC1CCCN1CCc1ccc2nc(-c3ccoc3)ccc2c1
InChIKey: ZTMMRPYTOJQXRD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 306.41, ALogP 4.52, HBA 3, HBD 0, PSA 29.27, QED 0.71
Compound (SMILES): CC1CCCN1CCc1ccc2nc(-c3ccsc3)ccc2c1
InChIKey: VWVKTJUUIXCTMF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 322.48, ALogP 4.99, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CC1CCCN1CCc1ccc2nc(-c3cccs3)ccc2c1
InChIKey: WCQVQORJCDHBCN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 322.48, ALogP 4.99, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): Cl.Fc1ccc(OC[C@@H]2CNCCO2)c2c1CCC2
InChIKey: HWEMEKZYQCJVEZ-PPHPATTJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 251.3, ALogP 1.68, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c(C2CCCC(C)(O)C2)c(OC)c1
InChIKey: CHAQYQZXDPQLIA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 376.58, ALogP 6.36, HBA 3, HBD 1, PSA 38.69, QED 0.51
Compound (SMILES): COc1ccc2cc(C(=O)NCc3ccc(F)cc3)c(=O)[nH]c2c1OC
InChIKey: BBWGUNCGUMXOLE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.35, ALogP 2.61, HBA 4, HBD 2, PSA 80.42, QED 0.74
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc(F)cc3)c(=O)[nH]c12
InChIKey: JQYZYQKWXGNSIW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 398.43, ALogP 3.78, HBA 4, HBD 2, PSA 80.42, QED 0.57
Compound (SMILES): COc1ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c2c1OC
InChIKey: VLNYVUQPQVEPDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.38, ALogP 2.66, HBA 4, HBD 2, PSA 80.42, QED 0.7
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c12
InChIKey: RMDYOOKUYKPFTH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 412.46, ALogP 3.83, HBA 4, HBD 2, PSA 80.42, QED 0.52
Compound (SMILES): COc1ccc2cc(C(=O)NCC(F)c3ccccc3)c(=O)[nH]c2c1OC
InChIKey: RTTGKYVLNXUSQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 370.38, ALogP 2.99, HBA 4, HBD 2, PSA 80.42, QED 0.7
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NCC(F)c3ccccc3)c(=O)[nH]c12
InChIKey: FNTMGRNAIKUGDA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 412.46, ALogP 4.16, HBA 4, HBD 2, PSA 80.42, QED 0.52
Compound (SMILES): CCCCOc1c(OC)c([N+](=O)[O-])cc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c12
InChIKey: LIFKXJIIMHZEDS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 457.46, ALogP 3.74, HBA 6, HBD 2, PSA 123.56, QED 0.27
Compound (SMILES): COc1ccc2cc(C(=O)NCCF)c(=O)[nH]c2c1OC
InChIKey: LPCQYOUCWMGLMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.28, ALogP 1.24, HBA 4, HBD 2, PSA 80.42, QED 0.87
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NCCF)c(=O)[nH]c12
InChIKey: UTFVZMLLHUZJOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 336.36, ALogP 2.41, HBA 4, HBD 2, PSA 80.42, QED 0.73
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NCCCF)c(=O)[nH]c12
InChIKey: JFSQXIGNGMVQLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 350.39, ALogP 2.81, HBA 4, HBD 2, PSA 80.42, QED 0.68
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NCc3cn(CCF)nn3)c(=O)[nH]c12
InChIKey: MEWJSKBKQBTZIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 417.44, ALogP 2.21, HBA 7, HBD 2, PSA 111.13, QED 0.49
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NCCc3cn(CCF)nn3)c(=O)[nH]c12
InChIKey: UUDSOVGGCULQFR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 431.47, ALogP 2.25, HBA 7, HBD 2, PSA 111.13, QED 0.45
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccncc3)c(=O)[nH]c12
InChIKey: KITVSAAIKSNDDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 409.49, ALogP 3.47, HBA 5, HBD 2, PSA 93.31, QED 0.5
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)c(CCNC(C)=O)c2n1
InChIKey: ALALJKSOACBDAH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in human HEK293 cells by radioligand binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 309.37, ALogP 2.92, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CNC(=O)CCc1c(-c2ccccc2)nc2ccc(OC)cn12
InChIKey: DNYPCVVQLANWLS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in human HEK293 cells by radioligand binding assay
Measurement: Ki = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 309.37, ALogP 2.69, HBA 4, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): COc1ccc2nc(-c3ccccc3)c(CCNC(C)=O)n2c1
InChIKey: PFEVVGKALCRUNC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in human HEK293 cells by radioligand binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 309.37, ALogP 2.69, HBA 4, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): COc1ccc2nc(-c3ccccc3)c(CC(CO)NC(C)=O)n2c1
InChIKey: OGWZOWQWVDHDNQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in human HEK293 cells by radioligand binding assay
Measurement: Ki = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.4, ALogP 2.05, HBA 5, HBD 2, PSA 75.86, QED 0.72
Compound (SMILES): O=C(C1CC(Oc2cccc(F)c2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: XAQNCLSQQYEQMI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.46, ALogP 2.02, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C(C1CC(Oc2cccc(Cl)c2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: CYVDMGAAGFJWCN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 377.92, ALogP 2.54, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): O=C(C1CC(Oc2ccc(F)cc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: RKXDBMQRODRNSK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.46, ALogP 2.02, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C(C1CC(Oc2ccc(Cl)cc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: OQKSKCQEXCCVNW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.92, ALogP 2.54, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): N#Cc1ccc(OC2CNC(C(=O)N3CCCN(C4CCC4)CC3)C2)cc1
InChIKey: DCLRBWCBZZADCC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 1.75, HBA 5, HBD 1, PSA 68.6, QED 0.88
Compound (SMILES): N#Cc1ccc(OC2CNC(C(=O)N3CCCN(C4CCCC4)CC3)C2)cc1
InChIKey: DZMJATAIFBTELK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 382.51, ALogP 2.14, HBA 5, HBD 1, PSA 68.6, QED 0.86
Compound (SMILES): O=C(C1CC(Oc2ccc(F)cc2)CN1)N1CCCN(C2CCCC2)CC1
InChIKey: NMGQVIBOWRVISE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 375.49, ALogP 2.41, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): COC(=O)N1CC(Oc2cccc(F)c2)CC1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: HBAYELCLYQCKKQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.5, ALogP 2.5, HBA 5, HBD 0, PSA 62.32, QED 0.75
Compound (SMILES): COC(=O)N1CC(Oc2ccc(F)cc2)CC1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: LDEGTNAWHNANQW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.5, ALogP 2.5, HBA 5, HBD 0, PSA 62.32, QED 0.75
Compound (SMILES): CCCNS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: NYNGLJDGJBCTFR-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 1411.76 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.56, ALogP 4.07, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CCC(CO)NS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: POZXHGQMZWDEOP-ZZWBGTBQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 5108.11 nM (pChEMBL 5.289999961853027)
Descriptors: MW 416.59, ALogP 3.43, HBA 4, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CCC(O)C3)cc2)cc1
InChIKey: LJGLUGFCMXPVPW-ZZWBGTBQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 414.57, ALogP 3.14, HBA 4, HBD 1, PSA 60.85, QED 0.79
Compound (SMILES): COCC1CCCN1S(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: JMFXYGTWEKIBLA-CGHJUBPDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 1918.03 nM (pChEMBL 5.71999979019165)
Descriptors: MW 442.63, ALogP 4.18, HBA 4, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: WYEFRBILENQYOH-CZHHEZJISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cells membrane incubated for 90 mins
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 384.6, ALogP 7.79, HBA 2, HBD 2, PSA 40.46, QED 0.29
Compound (SMILES): C[C@H]1[C@H](c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O
InChIKey: ITYMMRKSCDTSQX-HTAPYJJXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 401.53, ALogP 3.85, HBA 5, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): Cc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XLCNXDDEUFFHJM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT activity by TR-FRET assay
Measurement: IC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.55, ALogP 3.74, HBA 5, HBD 1, PSA 72.36, QED 0.66
Compound (SMILES): C#Cc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: OIYDABDXSYUHNK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT activity by TR-FRET assay
Measurement: IC50 = 2422 nM (pChEMBL 5.619999885559082)
Descriptors: MW 450.54, ALogP 3.41, HBA 5, HBD 1, PSA 72.36, QED 0.61
Compound (SMILES): CCc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XDTMZEAHVJVNJG-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCb2 activity by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.57, ALogP 3.99, HBA 5, HBD 1, PSA 72.36, QED 0.65
Compound (SMILES): CCCc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: OUQRQZVDADPPCN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT activity by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 468.6, ALogP 4.38, HBA 5, HBD 1, PSA 72.36, QED 0.62
Compound (SMILES): CC(C)c1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BCKBFMYBIODXCX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT activity by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 468.6, ALogP 4.55, HBA 5, HBD 1, PSA 72.36, QED 0.61
Compound (SMILES): OCc1cn(-c2cccc(Cl)c2)nn1
InChIKey: ASILNWLZYIGPEA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 209.64, ALogP 1.41, HBA 4, HBD 1, PSA 50.94, QED 0.81
Compound (SMILES): OCc1cn(-c2ccccc2Cl)nn1
InChIKey: IWUAROCRGSEOMO-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 209.64, ALogP 1.41, HBA 4, HBD 1, PSA 50.94, QED 0.81
Compound (SMILES): COc1ccc(-n2cc(CO)nn2)cc1
InChIKey: XBRPKFVAUMBVEI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages assessed as inhibition of ATP-induced current at holding potential of -60 mV preincubated for 5 mins followed by ATP addition measured after 5 mins by Whole cell patch-clamp analysis
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 205.22, ALogP 0.77, HBA 5, HBD 1, PSA 60.17, QED 0.8
Compound (SMILES): OCc1cn(-c2cc(Cl)ccc2Cl)nn1
InChIKey: UWRAYFYLCHSFAA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 244.08, ALogP 2.07, HBA 4, HBD 1, PSA 50.94, QED 0.88
Compound (SMILES): OCc1cn(-c2cc(Cl)cc(Cl)c2)nn1
InChIKey: PGIYHTWKHGFGKP-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 244.08, ALogP 2.07, HBA 4, HBD 1, PSA 50.94, QED 0.88
Compound (SMILES): O=Cc1cn(-c2ccccc2)nn1
InChIKey: AQBWYVZHTYJMES-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake after 25 mins by flow cytometric analysis
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 173.17, ALogP 1.08, HBA 4, HBD 0, PSA 47.78, QED 0.64
Compound (SMILES): C=C(N(C)Cc1ccc(-c2ccccc2)cc1)N1CCN(C(C)C)CC1
InChIKey: ZIQPYQDHSBARGA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 8181.82 nM (pChEMBL 5.090000152587891)
Descriptors: MW 349.52, ALogP 4.28, HBA 3, HBD 0, PSA 9.72, QED 0.77
Compound (SMILES): c1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: YVKKYCJACTULJR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 295.43, ALogP 4.61, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1
InChIKey: OVUNRYUVDVWTTE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 565.69, ALogP 5.87, HBA 5, HBD 1, PSA 68.78, QED 0.27
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2C#N)CC1
InChIKey: AGCHZCQJRQROCK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in KAN-Ts cells by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 571.73, ALogP 6.21, HBA 5, HBD 1, PSA 79.68, QED 0.26
Compound (SMILES): CC1(C)c2cc(N3CCN(C4COC4)CC3)c(CCC3CCCC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: WDSNMJGRLXTGIN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT activity by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 522.69, ALogP 5.55, HBA 5, HBD 1, PSA 72.36, QED 0.48
Compound (SMILES): CCc1cc(C2=CCC[C@@H]3CC[C@H]2N3)on1
InChIKey: SGKHYTHELMNODZ-ZYHUDNBSSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P02708
Assay: Binding affinity to alpha1 nAchR expressed in human TE671 cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 218.3, ALogP 2.53, HBA 3, HBD 1, PSA 38.06, QED 0.83
Compound (SMILES): CC(C)c1cc(C2=CCC[C@@H]3CC[C@H]2N3)on1
InChIKey: VGBDXHHMMFYQNT-ZYHUDNBSSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P02708
Assay: Binding affinity to alpha1 nAchR expressed in human TE671 cells
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 232.33, ALogP 3.1, HBA 3, HBD 1, PSA 38.06, QED 0.85
Compound (SMILES): C1=C(c2cc(-c3ccccc3)no2)[C@H]2CC[C@@H](CC1)N2
InChIKey: IPHAQVCLGKKESE-UKRRQHHQSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P02708
Assay: Binding affinity to alpha1 nAchR expressed in human TE671 cells
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 266.34, ALogP 3.64, HBA 3, HBD 1, PSA 38.06, QED 0.9
Compound (SMILES): CCOC(=O)c1cc(C2=CCC[C@@H]3CC[C@H]2N3)on1
InChIKey: VGOGILKUALKOOP-MWLCHTKSSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P02708
Assay: Binding affinity to alpha1 nAchR expressed in human TE671 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.31, ALogP 2.15, HBA 5, HBD 1, PSA 64.36, QED 0.85
Compound (SMILES): Cc1cc([C@@]2(O)CCC[C@@H]3CC[C@H]2N3)on1
InChIKey: WSVQLAYQNDPDAM-CKYFFXLPSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P02708
Assay: Binding affinity to alpha1 nAchR expressed in human TE671 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 222.29, ALogP 1.48, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): Cc1cc([C@]2(O)CCC[C@@H]3CC[C@H]2N3)on1
InChIKey: WSVQLAYQNDPDAM-FOGDFJRCSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P02708
Assay: Binding affinity to alpha1 nAchR expressed in human TE671 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 222.29, ALogP 1.48, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): Cc1noc2c1[C@H]1CC[C@@H](CC2)N1
InChIKey: YYYZECAFXQBICR-JGVFFNPUSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P02708
Assay: Binding affinity to alpha1 nAchR expressed in human TE671 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 178.24, ALogP 1.72, HBA 3, HBD 1, PSA 38.06, QED 0.66
Compound (SMILES): CCOC(=O)c1noc2c1[C@H]1CC[C@@H](CC2)N1
InChIKey: BLCLSUGHEXNQAK-JGVFFNPUSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P02708
Assay: Binding affinity to alpha1 nAchR expressed in human TE671 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 1.59, HBA 5, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): Cn1nc(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)ccc1=O
InChIKey: OKPOOUTXUHAIJC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 339.44, ALogP 2.84, HBA 5, HBD 0, PSA 47.36, QED 0.86
Compound (SMILES): Cn1nc(-c2ccc(OC3CCN(C4CCCC4)CC3)cc2)ccc1=O
InChIKey: DEYIRRKKIBYJGX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 353.47, ALogP 3.23, HBA 5, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): CN1CCCN(c2ccc(-c3ccc(=O)n(C)n3)cc2)CC1
InChIKey: QWTPYIMKOYVUCJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-NAMH from rat histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 298.39, ALogP 1.59, HBA 5, HBD 0, PSA 41.37, QED 0.84
Compound (SMILES): Cn1nc(-c2ccc(N3CCN(C4CCCC4)CC3)cc2)ccc1=O
InChIKey: BADBSYKFOODGTN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-NAMH from rat histamine H3 receptor
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 338.46, ALogP 2.51, HBA 5, HBD 0, PSA 41.37, QED 0.86
Compound (SMILES): CC(C)N1CCN(c2ccc(-c3ccc(=O)n(C)n3)cc2)CC1
InChIKey: DBVCIMDUXPHARO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-NAMH from rat histamine H3 receptor
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 312.42, ALogP 1.98, HBA 5, HBD 0, PSA 41.37, QED 0.87
Compound (SMILES): Cn1nc(-c2ccc(N3CCN4CCC[C@H]4C3)cc2)ccc1=O
InChIKey: JFOUZFDYWOEXQS-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-NAMH from rat histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 310.4, ALogP 1.73, HBA 5, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): Cn1nc(-c2ccc(C(=O)N3CCN(C4CCCC4)CC3)cc2)ccc1=O
InChIKey: VZAMXAIBSUJMCA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-NAMH from rat histamine H3 receptor
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 366.47, ALogP 2.15, HBA 5, HBD 0, PSA 58.44, QED 0.84
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(-c3ccc(=O)n(C)n3)cc2)CC1
InChIKey: QDPDRXXIJJDDNM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-NAMH from rat histamine H3 receptor
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 340.43, ALogP 1.61, HBA 5, HBD 0, PSA 58.44, QED 0.85
Compound (SMILES): Cn1nc(-c2ccc(C(=O)N3CCN4CCC[C@H]4C3)cc2)ccc1=O
InChIKey: UBWFZEDDYVEBOR-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-NAMH from rat histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.41, ALogP 1.37, HBA 5, HBD 0, PSA 58.44, QED 0.83
Compound (SMILES): Cn1nc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)ccc1=O
InChIKey: BDAYYWQLRAMGNO-SFHVURJKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-NAMH from rat histamine H3 receptor
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 366.47, ALogP 2.15, HBA 5, HBD 0, PSA 58.44, QED 0.83
Compound (SMILES): O=C(c1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)n2)cc1)N1CCC[C@H]1CN1CCCC1
InChIKey: PDVAOZULAWZHTF-QHCPKHFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-NAMH from rat histamine H3 receptor
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 446.53, ALogP 3.74, HBA 5, HBD 0, PSA 58.44, QED 0.6
Compound (SMILES): O=C(c1ccc(-c2ccc(=O)[nH]n2)cc1)N1CCC[C@H]1CN1CCCC1
InChIKey: PFUUFYSHBVAVRF-KRWDZBQOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-NAMH from rat histamine H3 receptor
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 352.44, ALogP 2.14, HBA 4, HBD 1, PSA 69.3, QED 0.92
Compound (SMILES): COC(CC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)OC
InChIKey: ADTPLEJVNULKHA-BJRVJWNUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Brevig Mission/1/1918 H1N1) (Influenza Avirus (strain A/South Carolina/1/1918 H1N1))
UniProt: Q9IGQ6
Assay: Noncompetitive inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) recombinant neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate solution substrate by double reciprocal Lineweaver-Burk plot and dixon plot analysis
Measurement: Ki = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 412.48, ALogP 4.59, HBA 6, HBD 3, PSA 96.22, QED 0.23
Compound (SMILES): C=C(C)C(O)CC/C(C)=C/Cc1c(OC)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIKey: NYGYGFOLOACYGB-NKUGMWFWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Brevig Mission/1/1918 H1N1) (Influenza Avirus (strain A/South Carolina/1/1918 H1N1))
UniProt: Q9IGQ6
Assay: Noncompetitive inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) recombinant neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate solution substrate by double reciprocal Lineweaver-Burk plot and dixon plot analysis
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.52, ALogP 5.21, HBA 5, HBD 3, PSA 86.99, QED 0.28
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F.[Na+].[Na+]
InChIKey: XLDWFMGNEABNKL-OJSHLMAWSA-L
Target: Thymidylate synthase ThyA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WFR9
Assay: Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 326.17, ALogP -1.57, HBA 7, HBD 4, PSA 151.08, QED 0.48
Compound (SMILES): N#C/C=C/c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+]
InChIKey: GKAALDYDRMBLGB-STCKJFIUSA-L
Target: Thymidylate synthase ThyA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WFR9
Assay: Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.23, ALogP -1.17, HBA 8, HBD 4, PSA 174.87, QED 0.37
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1-c1ccc(F)cc1.[Na+].[Na+]
InChIKey: XDPYGERNSVHPSS-QDDWCWDGSA-L
Target: Thymidylate synthase ThyA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WFR9
Assay: Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by photometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.27, ALogP 0.1, HBA 7, HBD 4, PSA 151.08, QED 0.51