lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)c1cn4c5c(cccc5c1=O)OCC4c1ccccc1)(C3)C2
InChIKey: ADAWJIUDJGXERN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 468.6, ALogP 5.46, HBA 4, HBD 1, PSA 60.33, QED 0.56
Compound (SMILES): CC1Oc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn(c23)C1c1ccccc1
InChIKey: FXXPMGSAZPNOGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 402.49, ALogP 4.43, HBA 4, HBD 1, PSA 60.33, QED 0.7
Compound (SMILES): CC1Oc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn(c23)C1c1ccccc1
InChIKey: RQCZYNKUAQGUIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 454.57, ALogP 5.07, HBA 4, HBD 1, PSA 60.33, QED 0.6
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OC(c1ccccc1)C2c1ccccc1
InChIKey: ICUZNHDYUBYBGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 516.64, ALogP 6.42, HBA 4, HBD 1, PSA 60.33, QED 0.34
Compound (SMILES): Cc1ccc(C2COc3cccc4c(=O)c(C(=O)NC5CCCCC5)cn2c34)cc1
InChIKey: MUXBVIPYURGQBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 402.49, ALogP 4.35, HBA 4, HBD 1, PSA 60.33, QED 0.71
Compound (SMILES): Cc1ccc(C2COc3cccc4c(=O)c(C(=O)NC56CC7CC(CC(C7)C5)C6)cn2c34)cc1
InChIKey: CRXFOCCUNRRJNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 454.57, ALogP 4.99, HBA 4, HBD 1, PSA 60.33, QED 0.61
Compound (SMILES): Cc1cc2c3c(c1)c(=O)c(C(=O)NC1CCCCC1)cn3C(c1ccccc1)CO2
InChIKey: LUTFEJUSDOPSHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 402.49, ALogP 4.35, HBA 4, HBD 1, PSA 60.33, QED 0.71
Compound (SMILES): CC1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: XNYODZDTBBMWRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 326.4, ALogP 3.02, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): CC1COc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23
InChIKey: XWHZJJKASNBFIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 340.42, ALogP 3.41, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: VWRJSJAYKVMVKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 378.47, ALogP 3.65, HBA 4, HBD 1, PSA 60.33, QED 0.87
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: NKAXUSONPRDKMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 340.42, ALogP 3.41, HBA 4, HBD 1, PSA 60.33, QED 0.93
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23
InChIKey: JDKSZSKJOBLXNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 354.45, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): O=C(NC1CCCC1)c1cn2c3c(cccc3c1=O)OCC2c1ccccc1
InChIKey: FKTORJCFBBTXPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.44, ALogP 3.66, HBA 4, HBD 1, PSA 60.33, QED 0.76
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3nccc3n2)CC1
InChIKey: ZDXQLMBSNKHXCJ-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.85, ALogP 3.95, HBA 6, HBD 3, PSA 80.27, QED 0.64
Compound (SMILES): COc1cccc2c1C(C(=O)NCc1ccc(OC(F)(F)F)cc1)N(CCc1ccccn1)C2=O
InChIKey: XMLGSGMGTMYMQE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 485.46, ALogP 4.04, HBA 5, HBD 1, PSA 80.76, QED 0.52
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2cccc(F)c2C(=O)N1CCc1ccccn1
InChIKey: KQCXJCSQTNKAHQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 473.43, ALogP 4.18, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): O=C(NCc1cccc(OC(F)(F)F)c1)C1c2ccccc2C(=O)N1CCc1ncc(F)cn1
InChIKey: FLMWTINNGMAPSE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 474.41, ALogP 3.57, HBA 5, HBD 1, PSA 84.42, QED 0.53
Compound (SMILES): O=C(NCc1ccc(F)c(C(F)(F)F)c1)C1c2ccccc2C(=O)N1CCc1ncc(F)cn1
InChIKey: MDNRLFQBJXDLAO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 476.4, ALogP 3.83, HBA 4, HBD 1, PSA 75.19, QED 0.55
Compound (SMILES): CC[C@H](C(=O)Nc1ccccc1N1CCCC1)c1ccccc1
InChIKey: FROGGFONBYACJB-KRWDZBQOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 308.42, ALogP 4.42, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCCNc1nc(NCc2cn(C)cn2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: RNVLUWRPULKASN-OAQYLSRUSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 527.7, ALogP 2.94, HBA 10, HBD 3, PSA 129.96, QED 0.31
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCc3csc(-c4ccccc4)n3)nc(NC3CC3)n2)cc1
InChIKey: URLQNGAYIHTGNE-RUZDIDTESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 604.81, ALogP 5.08, HBA 10, HBD 3, PSA 125.03, QED 0.19
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCCC#N)nc(NCc3csc(-c4ccccc4)n3)n2)cc1
InChIKey: LBWXQSGZOWXNEF-RUZDIDTESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 617.81, ALogP 4.83, HBA 11, HBD 3, PSA 148.82, QED 0.17
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: ZDDSIQGYVHATQX-HXUWFJFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 650.78, ALogP 5.62, HBA 11, HBD 3, PSA 125.03, QED 0.12
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: IIXODPXDUIIVAF-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 624.86, ALogP 5.56, HBA 11, HBD 3, PSA 125.03, QED 0.12
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc3ccccc3c2)n1
InChIKey: MZFVSYXTBIQFNO-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 632.84, ALogP 5.76, HBA 11, HBD 3, PSA 125.03, QED 0.11
Compound (SMILES): C[C@@H](O)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(C(C)(C)C)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
InChIKey: CEDDFIPODUBZLL-OAHLLOKOSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 573.6, ALogP 5.95, HBA 8, HBD 2, PSA 121.45, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4noc(C(C)(C)O)n4)c32)cc1
InChIKey: YXPNOSBVXAXYFT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.62, ALogP 6.13, HBA 8, HBD 2, PSA 121.45, QED 0.29
Compound (SMILES): CCCCCCCCCN[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: ZUOIFMDWWWFLMP-UCCAYHTDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition by Lineweaver-Burk plot assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC.Cl
InChIKey: KWGFZVCHMVQCCM-QDDAAPFESA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition by Lineweaver-Burk plot assay
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.44, ALogP 0.17, HBA 6, HBD 5, PSA 102.18, QED 0.37
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCCCCC.Cl
InChIKey: HPEXWAJKACHIOK-WNNFBNMLSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition by Lineweaver-Burk plot assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 431.66, ALogP 3.29, HBA 6, HBD 5, PSA 102.18, QED 0.21
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC.Cl
InChIKey: KWGFZVCHMVQCCM-LVEMJGIGSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition by Lineweaver-Burk plot assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 319.44, ALogP 0.17, HBA 6, HBD 5, PSA 102.18, QED 0.37
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OCCCCCCCCC.Cl
InChIKey: HPEXWAJKACHIOK-DUDGHPDOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 5.2 by Dixon plot assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.66, ALogP 3.29, HBA 6, HBD 5, PSA 102.18, QED 0.21
Compound (SMILES): CCCCCCCCCO[C@H]1[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: ZFQRRHXIFUJNNT-NNFXLSMMSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition by Lineweaver-Burk plot assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 305.42, ALogP -0.09, HBA 6, HBD 5, PSA 116.17, QED 0.38
Compound (SMILES): CCCCCCCCCN(CCCCCCCCC)[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: ZSWGVOKCOVUZME-LTHXJSSOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition by Lineweaver-Burk plot assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 431.66, ALogP 2.98, HBA 6, HBD 5, PSA 104.39, QED 0.23
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)ccc1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: ODIHLEYTPVYAPY-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 assessed as stimulation of calcium mobilization
Measurement: EC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 499.6, ALogP 5.24, HBA 5, HBD 2, PSA 92.7, QED 0.33
Compound (SMILES): CN(C)NC(=O)CCC(=O)O
InChIKey: NOQGZXFMHARMLW-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX1 by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 160.17, ALogP -0.56, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): C[N+](C)(C)NC(=O)CCC(=O)O
InChIKey: KROAGZBLPYISKS-UHFFFAOYSA-O
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B catalytic domain expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.21, ALogP -0.41, HBA 2, HBD 2, PSA 66.4, QED 0.45
Compound (SMILES): CNNC(=O)CCC(=O)O
InChIKey: MKCWLGSYLPUEKY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B catalytic domain expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 146.15, ALogP -0.9, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): NNC(=O)CCC(=O)O
InChIKey: XRMBRQWBOICYRP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B catalytic domain expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 132.12, ALogP -1.16, HBA 3, HBD 3, PSA 92.42, QED 0.26
Compound (SMILES): CN(C)N(C)C(=O)CCC(=O)O
InChIKey: AEZXJPDCQOVSHX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B catalytic domain expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.2, ALogP -0.21, HBA 3, HBD 1, PSA 60.85, QED 0.6
Compound (SMILES): CC(C)NC(=O)CCC(=O)O
InChIKey: FZXVBVRIVMJAMV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B catalytic domain expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 159.18, ALogP 0.38, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): CN(C)OC(=O)CCC(=O)O
InChIKey: DHLVDJQBEXVPOQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B catalytic domain expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 161.16, ALogP -0.13, HBA 4, HBD 1, PSA 66.84, QED 0.58
Compound (SMILES): CN(C)NC(=O)CCC(=O)NN(C)C
InChIKey: BVHAPSOHXGARKS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B catalytic domain expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.26, ALogP -1.05, HBA 4, HBD 2, PSA 64.68, QED 0.56
Compound (SMILES): O=CN(O)CCCP(=O)([O-])O.[Na+]
InChIKey: ZZPUYRHMTGOTEU-UHFFFAOYSA-M
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 183.1, ALogP -0.6, HBA 3, HBD 3, PSA 98.07, QED 0.23
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc2c1CC[C@H](N(C)C)C2
InChIKey: BTTOYOKCLDAHHO-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from recombinant human 5-HT5a receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 98.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 283.42, ALogP 3.12, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): COc1ccc(-c2ccccc2N2CCNCC2)cc1
InChIKey: GJCDKKZASRZMHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to 5-HT7 in rat brain
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 268.36, ALogP 2.77, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: QJFWBEXGRNKZIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 receptor by radioligand binding assay
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.55, ALogP 3.82, HBA 4, HBD 0, PSA 39.68, QED 0.75
Compound (SMILES): O=C(C1CCCCC1)N(CCN1CC=C(c2ccccc2)CC1)c1ccccn1
InChIKey: YUOLKUGHNOWKJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 receptor by radioligand binding assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 389.54, ALogP 4.78, HBA 3, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): Cc1cccc(CCN2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)n1
InChIKey: FNGXQPVWYXMHOW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 469.46, ALogP 4.34, HBA 4, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCOc1ccccn1
InChIKey: HLRYIKVEQMWFJE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 471.44, ALogP 3.87, HBA 5, HBD 1, PSA 80.76, QED 0.54
Compound (SMILES): CC(C)(Cc1ccccn1)N1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: BDBFJHNNRYDUHR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 483.49, ALogP 4.81, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CC(F)(F)c1ccccn1
InChIKey: WYPRLYFVLKDLJA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 491.42, ALogP 4.59, HBA 4, HBD 1, PSA 71.53, QED 0.49
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ncccn1
InChIKey: MRGFDPDQMSJIJC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 456.42, ALogP 3.43, HBA 5, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1cnccn1
InChIKey: HXQGZVNOPUKCCC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 456.42, ALogP 3.43, HBA 5, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): CC1(C(=O)NCc2ccc(OC(F)(F)F)cc2)c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: LLSVHDOQSGNTLD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 469.46, ALogP 4.21, HBA 4, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2c(F)cccc2C(=O)N1CCc1ccccn1
InChIKey: GRXUKFHZQDPFAI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 473.43, ALogP 4.18, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): Cc1cccc2c1C(C(=O)NCc1ccc(OC(F)(F)F)cc1)N(CCc1ccccn1)C2=O
InChIKey: NARGIHUYNYFIGB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 469.46, ALogP 4.34, HBA 4, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CCOCC1
InChIKey: ICGMZCVSHDKQTE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.41, ALogP 3.58, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C[C@@H]1CCCO1
InChIKey: ADTJNFNFTUUFIJ-UCFFOFKASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 434.41, ALogP 3.58, HBA 4, HBD 1, PSA 67.87, QED 0.75
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CCC(F)(F)CC1
InChIKey: WUWWZGBSJORNNV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 468.42, ALogP 4.98, HBA 3, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): N#C[C@H]1CC[C@H](N2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: LBDXGWAJBUSGFW-DVUVRWKGSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 457.45, ALogP 4.48, HBA 4, HBD 1, PSA 82.43, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(N2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: QGNZOANCXQXMOT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 533.55, ALogP 4.8, HBA 5, HBD 1, PSA 88.18, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CC(N2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)C1
InChIKey: VIZAVJRLNLXOKV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 505.49, ALogP 4.02, HBA 5, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CC(F)(F)C1
InChIKey: IWIMOEAKEUYTRF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 440.37, ALogP 4.2, HBA 3, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): CC(CC#N)N1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: FDVHTMPORAQXDN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 417.39, ALogP 3.7, HBA 4, HBD 1, PSA 82.43, QED 0.78
Compound (SMILES): N#CCCN1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: ODMIZDMPOAVBLL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 403.36, ALogP 3.31, HBA 4, HBD 1, PSA 82.43, QED 0.8
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: TTZMPKHSTNMDRT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 439.44, ALogP 4.16, HBA 3, HBD 1, PSA 62.3, QED 0.63
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: BECROBIDPQYXRW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 455.44, ALogP 4.04, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): O=C(NCc1cccc(OC(F)(F)F)c1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: FIBXTZWHBIXYFR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 455.44, ALogP 4.04, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): O=C(NCc1ccc(OCC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: PZIKWOQKFKXXSK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 469.46, ALogP 4.08, HBA 4, HBD 1, PSA 71.53, QED 0.54
Compound (SMILES): CC(NC(=O)C1c2ccccc2C(=O)N1CCc1ccccn1)c1ccc(OCC(F)(F)F)cc1
InChIKey: RJNKNDSSHJFMOQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 483.49, ALogP 4.64, HBA 4, HBD 1, PSA 71.53, QED 0.51
Compound (SMILES): O=C(NCc1ccc(OCC(F)(F)F)nc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: UQCPFMDHAKQEAO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 470.45, ALogP 3.47, HBA 5, HBD 1, PSA 84.42, QED 0.55
Compound (SMILES): O=S(=O)(NCCO)c1ccc(-c2ccnc3[nH]c(C4CC4)cc23)cc1
InChIKey: XMLJHUDPEAJQOK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.44, ALogP 2.38, HBA 4, HBD 3, PSA 95.08, QED 0.63
Compound (SMILES): CCC(=O)[Se]CC(CCCCCN)C(=O)O
InChIKey: BLOWBFVUAGFPRC-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 294.25
Compound (SMILES): NCCCCCC(C[Se]C(=O)CCCc1ccccc1)C(=O)O
InChIKey: KMMJFXKNWGNVOX-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.38
Compound (SMILES): NCCCCCC(C[Se]C(=O)CCc1ccccc1)C(=O)O
InChIKey: JNRHODQLZKDDMA-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.35
Compound (SMILES): CC(C)n1ccc2c(Oc3ccc(N)cc3)ncnc21
InChIKey: LPLXDDYGOFQUNX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Mixed-type inhibition of Photinus pyralis luciferase using D-luciferin as substrate after 20 mins by bioluminescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 268.32, ALogP 3.39, HBA 5, HBD 1, PSA 65.96, QED 0.74
Compound (SMILES): [3H]c1c(F)cc(-c2nc(-c3ccc(F)cn3)no2)cc1C#N
InChIKey: RBSPCALDSNXWEP-IBTRZKOZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to human mGluR5 expressed in HEK293 cell membranes expressing GLAST after 1 hr by scintillation counter in presence of 10 nM MPEP
Measurement: Kd = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 284.23, ALogP 2.95, HBA 5, HBD 0, PSA 75.6, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(-c2nc(-c3ccc(F)cn3)no2)c1
InChIKey: RBSPCALDSNXWEP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 284.23, ALogP 2.95, HBA 5, HBD 0, PSA 75.6, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2noc(-c3cc(F)cc(C#N)c3)n2)nc1
InChIKey: PBVKGEMPZBKZOA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGluR5 expressed in HEK293 cell membranes expressing GLAST after 1 hr by scintillation counter
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 291.25, ALogP 2.68, HBA 6, HBD 0, PSA 99.39, QED 0.72
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: OAIVSBLLDFJYMS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 489.56, ALogP 6.47, HBA 4, HBD 1, PSA 62.3, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4cccnc4)c32)cc1
InChIKey: KKNAGRBYEXJAHC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 538.6, ALogP 6.91, HBA 5, HBD 1, PSA 75.19, QED 0.31
Compound (SMILES): Cn1cc(-c2cccc3c2N(S(=O)(=O)c2ccc(C(C)(C)C)cc2)Cc2ccc(C(F)(F)F)nc2N3)cn1
InChIKey: RHQUWOJHFDJROP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 541.6, ALogP 6.25, HBA 6, HBD 1, PSA 80.12, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(C4CCNCC4)c32)cc1
InChIKey: AGKNSWMRWVOKSF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 544.64, ALogP 6.32, HBA 5, HBD 2, PSA 74.33, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4noc(=O)[nH]4)c32)cc1
InChIKey: OWHAXINQHAYRCT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 545.54, ALogP 5.19, HBA 7, HBD 2, PSA 121.19, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4ncon4)c32)cc1
InChIKey: HJHALJRMWAGDCO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 529.54, ALogP 5.9, HBA 7, HBD 1, PSA 101.22, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4noc(CO)n4)c32)cc1
InChIKey: FWWAWJWEAANSPV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 559.57, ALogP 5.39, HBA 8, HBD 2, PSA 121.45, QED 0.34
Compound (SMILES): C[C@H](O)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(C(C)(C)C)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
InChIKey: CEDDFIPODUBZLL-HNNXBMFYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.6, ALogP 5.95, HBA 8, HBD 2, PSA 121.45, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: XVWZNBHOIBWEOU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 387.48, ALogP 4.83, HBA 3, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): COc1cc(Br)cc(CN2CCN(C(=O)Nc3ccccc3)CC2)c1O
InChIKey: OTTYIWVAUNQAOB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Biological Assay: Assay Method 1: T84 frozen pellets (contents of 1-4x15 cm culture dishes) were homogenized in 300 mL of FAAH assay buffer (125 mM Tris, 1 mM EDTA, 0.2% glycerol, 0.02% Triton X-100, 0.4 mM Hepes, pH 9). The assay mixture was prepared from 50 uL of the cell homogenate, 10 uL of the test compound, and 40 uL of anandamide [1-3H-ethanolamine] (3H-AEA; Perkin-Elmer, 10.3 Ci/mmol), which was added last, for a final tracer concentration of 200 nM. The reaction mixture was incubated at rt for 1 hour (h). During the incubation, 96-well Multiscreen filter plates (catalog number MAFCNOB50; Millipore, Bedford, Mass., USA) were loaded with 25 uL of activated charcoal (Multiscreen column loader, catalog number MACL09625, Millipore) and washed once with 100 uL of MeOH. Also during the incubation, 96-well DYNEX MicroLite plates (catalog number NL510410) were loaded with 100 uL of MicroScint40 (catalog number 6013641, Packard Bioscience, Meriden, Conn., USA).
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.31, ALogP 3.51, HBA 4, HBD 2, PSA 65.04, QED 0.79
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCCn1cc2ccccc2c1C#N
InChIKey: MDRAJBLIYXCTEC-BTSHEXGNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 478.55, ALogP 5.95, HBA 5, HBD 1, PSA 84.48, QED 0.28
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)ccc1OCCn1cc2ccccc2c1C#N
InChIKey: VPTIIMVBILWEMO-IKSXBEDHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 623.76, ALogP 6.44, HBA 8, HBD 1, PSA 110.42, QED 0.16
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCC[n+]1c(C)cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1C.F[B-](F)(F)F
InChIKey: AAPXAUBEBZRKLQ-FZYAHIAHSA-O
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 615.79, ALogP 7.82, HBA 4, HBD 1, PSA 62.88, QED 0.09
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: VKYSIJWKGXVHKX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response after 2 to 6 days by two electrode voltage clamp assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 336.33, ALogP 4.51, HBA 2, HBD 1, PSA 24.92, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: UYWOLUOTIQZQMZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodoMLA from rat cerebral cortex alpha7 nAChR at 50 nM incubated for 2 hrs by microplate scintillation assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 346.43, ALogP 2.9, HBA 4, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): NC(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: QGEMISSKSNIODJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodoMLA from rat cerebral cortex alpha7 nAChR at 50 nM incubated for 2 hrs by microplate scintillation assay
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 311.36, ALogP 2.59, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): CN(C)C(=O)[C@@H]1CCCC[C@H]1C(=O)NCC#N
InChIKey: COAAWIOBUIHLMS-NXEZZACHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 237.3, ALogP 0.52, HBA 3, HBD 1, PSA 73.2, QED 0.73
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCCCC1
InChIKey: SNYYREXJNOFZFK-CHWSQXEVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 277.37, ALogP 1.45, HBA 3, HBD 1, PSA 73.2, QED 0.79
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2C1
InChIKey: QOUJDAITQNPNTN-IAGOWNOFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 325.41, ALogP 2.02, HBA 3, HBD 1, PSA 73.2, QED 0.86
Compound (SMILES): CN1CCN(C(=O)[C@@H]2CCCC[C@H]2C(=O)NCC#N)CC1
InChIKey: AMBNSCOYCMLIBF-CHWSQXEVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 292.38, ALogP 0.21, HBA 4, HBD 1, PSA 76.44, QED 0.75
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: LNCZYHBVFQTPDF-QZTJIDSGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 354.45, ALogP 1.78, HBA 4, HBD 1, PSA 76.44, QED 0.84
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIKey: FLFQFDSLOURIOC-HUUCEWRRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 382.44, ALogP 2.64, HBA 3, HBD 2, PSA 88.99, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)CC1
InChIKey: HGJTURTZFKNELD-HZPDHXFCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 408.48, ALogP 3.17, HBA 3, HBD 2, PSA 88.99, QED 0.82
Compound (SMILES): C[C@H](C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIKey: DPGSGMKMVPXXPU-FVQBIDKESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 396.47, ALogP 3.03, HBA 3, HBD 2, PSA 88.99, QED 0.84
Compound (SMILES): C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIKey: DPGSGMKMVPXXPU-NUEKZKHPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 396.47, ALogP 3.03, HBA 3, HBD 2, PSA 88.99, QED 0.84
Compound (SMILES): CC(C)(C)[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIKey: UURLOHJPNABCHM-DRSNIGMVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 438.55, ALogP 4.05, HBA 3, HBD 2, PSA 88.99, QED 0.76
Compound (SMILES): Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-]
InChIKey: SEZZOMVRRQGVSJ-UHFFFAOYSA-M
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin)
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 469.61, ALogP 7.07, HBA 2, HBD 0, PSA 18.04, QED 0.23