lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(N)=O
InChIKey: YGZKIOPJGFQDSR-QGSWMBNESA-N
Target: Histone acetyltransferase KAT5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92993
Assay: Inhibition of recombinant Tip60 (1-513) expressed in Escherichia coli BL21 (DE3) by liquid scintillation
Measurement: IC50 = 29750 nM (pChEMBL 4.53000020980835)
Descriptors: MW 994.81, ALogP -2.59, HBA 21, HBD 12, PSA 447.85, QED 0.03
Compound (SMILES): CC(=O)N(CCO)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIKey: SGLOCIXOQYYXBE-UHFFFAOYSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.4, ALogP 4.73, HBA 5, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): CCN(CCO)CCCCC[C@H]1CC[C@H](N(C)C(=O)Oc2ccc(Cl)cc2)CC1.Cl
InChIKey: YYBJFXVPOLZSBP-URGWDIIDSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.01, ALogP 5.2, HBA 4, HBD 1, PSA 53.01, QED 0.5
Compound (SMILES): C=CCN(C)CCCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: NHSFYDHCWSMLJA-XUTJKUGGSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 460.61, ALogP 5.56, HBA 3, HBD 0, PSA 40.62, QED 0.32
Compound (SMILES): CCN(CC)CCCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: NJPKKNHLXHTMLK-XUTJKUGGSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 462.62, ALogP 5.79, HBA 3, HBD 0, PSA 40.62, QED 0.39
Compound (SMILES): Cc1cc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)ccc1OCc1cccc(Cl)c1
InChIKey: DTLBYQYQJWIPEF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 442.94, ALogP 3.69, HBA 4, HBD 0, PSA 59.08, QED 0.71
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccc(OC)c2)cc1
InChIKey: BTHLZKFLHOUZNZ-AYRHNUGRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 571.7, ALogP 3.43, HBA 7, HBD 3, PSA 139.9, QED 0.38
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1
InChIKey: SFTJBZSYFBMXOQ-AYRHNUGRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 566.68, ALogP 3.29, HBA 7, HBD 3, PSA 154.46, QED 0.4
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1
InChIKey: AHTSGKZDIBYODR-AYRHNUGRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 566.68, ALogP 3.29, HBA 7, HBD 3, PSA 154.46, QED 0.4
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O
InChIKey: XOPDCDNHUYDKRE-UFRIGAJXSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 567.56, ALogP -1.34, HBA 13, HBD 5, PSA 210.29, QED 0.23
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCNC(=O)CCC(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O
InChIKey: JQKHGVSRKKBGRR-CKIDLJBISA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 526.51, ALogP -1.22, HBA 12, HBD 6, PSA 215.84, QED 0.14
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)O)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: YCZPCJLVOPOEAY-ULFGMLNVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 516.02, ALogP 3.05, HBA 6, HBD 4, PSA 127.42, QED 0.41
Compound (SMILES): CCNC(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
InChIKey: LWUXUQVQBSGMCN-ADLFWFRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 543.09, ALogP 3.1, HBA 6, HBD 4, PSA 119.22, QED 0.38
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
InChIKey: PFICRHHQMIMXMD-PAXLWEDBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 557.12, ALogP 3.49, HBA 6, HBD 4, PSA 119.22, QED 0.37
Compound (SMILES): COCCN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
InChIKey: LHPWXQGWRROKPC-XUEUYAKLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 587.15, ALogP 3.07, HBA 7, HBD 3, PSA 119.66, QED 0.37
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](CO)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: OEZRQXWNZZKJIM-SOVGHPHASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 502.04, ALogP 2.96, HBA 6, HBD 4, PSA 110.35, QED 0.43
Compound (SMILES): CC(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
InChIKey: RYAPFHFYVVEULH-ADLFWFRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 514.05, ALogP 3.55, HBA 6, HBD 3, PSA 107.19, QED 0.48
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](CS(C)(=O)=O)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: WWQJVAJFVHSUTB-ADLFWFRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 564.13, ALogP 3.01, HBA 7, HBD 3, PSA 124.26, QED 0.42
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)c(C(N)=O)cnc2cc1OCCN(C)CCO
InChIKey: LMFNTPHSFMIWNQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.91, ALogP 3.18, HBA 7, HBD 3, PSA 109.94, QED 0.42
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)c(C(N)=O)cnc2cc1OCCN1CCCC1
InChIKey: SMBVPEJHNHXILB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 458.92, ALogP 4.35, HBA 6, HBD 2, PSA 89.71, QED 0.52
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)c(C(N)=O)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: YWVGLEXQTHLLMP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 501.99, ALogP 3.89, HBA 7, HBD 2, PSA 92.95, QED 0.43
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)c(C(N)=O)cnc2cc1OCCN1CCC(O)CC1
InChIKey: AJNJSFFOYCPZNE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 488.95, ALogP 3.71, HBA 7, HBD 3, PSA 109.94, QED 0.44
Compound (SMILES): CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccc(Cl)cc4Cl)c3c2)CC1
InChIKey: FOCCIZUKXRUVPC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 430.34, ALogP 4.14, HBA 5, HBD 2, PSA 74.49, QED 0.65
Compound (SMILES): CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccc(Cl)c(Cl)c4)c3c2)CC1
InChIKey: MQZJBVHUSKMWHO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 430.34, ALogP 4.14, HBA 5, HBD 2, PSA 74.49, QED 0.65
Compound (SMILES): CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4cccc(Cl)c4Cl)c3c2)CC1
InChIKey: MEBLWRXAWHUORA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 430.34, ALogP 4.14, HBA 5, HBD 2, PSA 74.49, QED 0.65
Compound (SMILES): CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccc(F)cc4F)c3c2)CC1
InChIKey: ZOSVYXDRJYOICQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 397.43, ALogP 3.11, HBA 5, HBD 2, PSA 74.49, QED 0.71
Compound (SMILES): CN1CCN(c2cc3c(Nc4cccc(Cl)c4Cl)c(C(N)=O)cnc3cc2F)CC1
InChIKey: NEPZSLDMGYMYSA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.33, ALogP 4.28, HBA 5, HBD 2, PSA 74.49, QED 0.62
Compound (SMILES): CN([C@H]1CC[C@H](CCCCCN(CCO)CCO)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: KWDTUWVYRBUKHP-XUTJKUGGSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 494.62, ALogP 3.73, HBA 5, HBD 2, PSA 81.08, QED 0.41
Compound (SMILES): CCN(CC)C(=O)CCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: MSQHNIYPIBAWIF-KESTWPANSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.61, ALogP 5.31, HBA 3, HBD 0, PSA 57.69, QED 0.43
Compound (SMILES): CCN(CC)C(C)(C)CCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: KHIFRQHKENLDSJ-AQYVVDRMSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 490.68, ALogP 6.57, HBA 3, HBD 0, PSA 40.62, QED 0.33
Compound (SMILES): CCN(CC)C1(CCCC[C@H]2CC[C@H](N(C)S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIKey: CMQCZZNYIFRNDR-AQYVVDRMSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 488.66, ALogP 6.32, HBA 3, HBD 0, PSA 40.62, QED 0.34
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2C#N)cc1
InChIKey: ADSUKSQQYWNBGE-LLZJGCNPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 566.68, ALogP 3.29, HBA 7, HBD 3, PSA 154.46, QED 0.4
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccncc2)cc1
InChIKey: BSYYAVSXHHIAFT-OEMFJLHTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 542.66, ALogP 2.81, HBA 7, HBD 3, PSA 143.56, QED 0.42
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccnc2)cc1
InChIKey: AVAXSGXOQJUXHZ-OEMFJLHTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 542.66, ALogP 2.81, HBA 7, HBD 3, PSA 143.56, QED 0.42
Compound (SMILES): Cc1sc(-c2ccccc2)nc1C(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
InChIKey: RQTHPFWQOJVNOJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 452.54, ALogP 5.2, HBA 5, HBD 2, PSA 87.74, QED 0.38
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: SZBHQQIIGORYND-BOUXLOLZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 543.09, ALogP 3.05, HBA 6, HBD 3, PSA 110.43, QED 0.46
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCCC1
InChIKey: KYZYGNRBSALYHE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 458.92, ALogP 4.35, HBA 6, HBD 2, PSA 89.71, QED 0.52
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C)CC1
InChIKey: CYOGHJXLSFPFGI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 501.99, ALogP 3.89, HBA 7, HBD 2, PSA 92.95, QED 0.43
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1NCCN(C)C
InChIKey: LYTSYCHITOYPQD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 448.35, ALogP 4.37, HBA 6, HBD 3, PSA 92.51, QED 0.47
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1NCCN1CCCCC1
InChIKey: YHGSJALOKNKHQN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 488.42, ALogP 5.29, HBA 6, HBD 3, PSA 92.51, QED 0.4
Compound (SMILES): CN1CCN(c2cc3c(Nc4ccc(F)cc4F)c(C(N)=O)cnc3cc2F)CC1
InChIKey: SOJLFDQBCPADMX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 415.42, ALogP 3.25, HBA 5, HBD 2, PSA 74.49, QED 0.68
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)c(Cl)c3)c(C(N)=O)cnc2cc1N1CCN(C)CC1
InChIKey: RHYLDPNFWOHTII-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 460.37, ALogP 4.14, HBA 6, HBD 2, PSA 83.72, QED 0.6
Compound (SMILES): COc1cc2c(Nc3cccc(Cl)c3Cl)c(C(N)=O)cnc2cc1N1CCN(C)CC1
InChIKey: RVJLRHLTXYUCLQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 460.37, ALogP 4.14, HBA 6, HBD 2, PSA 83.72, QED 0.6
Compound (SMILES): COc1cc2c(Nc3ccc(F)cc3F)c(C(N)=O)cnc2cc1N1CCN(C)CC1
InChIKey: LRFIHKNBXARJMM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.46, ALogP 3.12, HBA 6, HBD 2, PSA 83.72, QED 0.65
Compound (SMILES): Oc1ccc2ccccc2c1Cc1c(O)ccc2ccccc12
InChIKey: ZPANWZBSGMDWON-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 300.36, ALogP 5, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): Oc1cc(Cc2ccccc2)c(Cc2ccccc2)cc1O
InChIKey: SQDMOCPHIXUCCE-UHFFFAOYSA-N
Target: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 290.36, ALogP 4.28, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2CCF
InChIKey: RITGYSHLRWARDN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1-type opioid receptor in guinea pig brain homogenates
Measurement: Ki = 2003.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.43, ALogP 3.91, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): C=CCN1C2CCCC1CC(OC(=O)Nc1cc(C)ccc1OC)C2
InChIKey: PMGQZSWVRBLZRG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1-type opioid receptor in guinea pig brain homogenates
Measurement: Ki = 1256.8 nM (pChEMBL 5.900000095367432)
Descriptors: MW 344.46, ALogP 4.12, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2Cc1ccncc1
InChIKey: VIZGKVVZVPZTDJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1-type opioid receptor in guinea pig brain homogenates
Measurement: Ki = 1563.3 nM (pChEMBL 5.809999942779541)
Descriptors: MW 395.5, ALogP 4.53, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2Cc1cccnc1
InChIKey: IBTNWXRLAFPZCZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1-type opioid receptor in guinea pig brain homogenates
Measurement: Ki = 2346.7 nM (pChEMBL 5.630000114440918)
Descriptors: MW 395.5, ALogP 4.53, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2Cc1ccc(F)nc1
InChIKey: JVWQIBDWBIFARN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1-type opioid receptor in guinea pig brain homogenates
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 413.49, ALogP 4.67, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): O=C(NCCCCO)c1ccc(OCc2cccc(Cl)c2)c(Cl)c1
InChIKey: BRHJRCGJFSUKGB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 368.26, ALogP 4.07, HBA 3, HBD 2, PSA 58.56, QED 0.69
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccn2)cc1
InChIKey: UNCVRLMOEPDIDB-ODGPQVTHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 542.66, ALogP 2.81, HBA 7, HBD 3, PSA 143.56, QED 0.42
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cnccc2C)cc1
InChIKey: DCDFVKDUIGKXRF-UMXIMWEHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 556.69, ALogP 3.12, HBA 7, HBD 3, PSA 143.56, QED 0.41
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccnc2Cl)cc1
InChIKey: BBMJJSLSNUWCEV-IEIRFRATSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 577.1, ALogP 3.47, HBA 7, HBD 3, PSA 143.56, QED 0.37
Compound (SMILES): COc1cc2c(Nc3cccc(Cl)c3Cl)c(C(N)=O)cnc2cc1NCCN(C)C
InChIKey: FITSFJVQDQVDRK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.35, ALogP 4.37, HBA 6, HBD 3, PSA 92.51, QED 0.47
Compound (SMILES): COc1cc2c(Nc3cccc(Cl)c3Cl)c(C(N)=O)cnc2cc1NCCN1CCCCC1
InChIKey: NNDMHMSQYKEBHL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 488.42, ALogP 5.29, HBA 6, HBD 3, PSA 92.51, QED 0.4
Compound (SMILES): CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1NCCN(C)C
InChIKey: HXFQPJSSCJUGEN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.38, ALogP 4.76, HBA 6, HBD 3, PSA 92.51, QED 0.42
Compound (SMILES): CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1NCCN1CCCCC1
InChIKey: YPXKZNDCBYWMOG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 502.45, ALogP 5.68, HBA 6, HBD 3, PSA 92.51, QED 0.35
Compound (SMILES): CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C)CC1
InChIKey: KOGCUICFFHZSOM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.39, ALogP 4.53, HBA 6, HBD 2, PSA 83.72, QED 0.55
Compound (SMILES): COc1cc(OC)c2c(C)[n+](-c3ccc(C)cc3)c(C)cc2c1.F[B-](F)(F)F
InChIKey: DINXRUJLCKSYEA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus-infected insect cell system
Measurement: IC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 308.4, ALogP 4.06, HBA 2, HBD 0, PSA 22.34, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O
InChIKey: JZODKRWQWUWGCD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 222.33, ALogP 3.69, HBA 2, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O
InChIKey: SZINUGQCTHLQAZ-DQYPLSBCSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14983
Assay: Inhibition of SERCA1a (unknown origin) ATPase activity
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 336.39, ALogP 2.83, HBA 3, HBD 2, PSA 73.4, QED 0.79
Compound (SMILES): CC(C)c1ccc(C(=O)c2cnc(OCC3CCN(C(C)C)CC3)n2C)cc1
InChIKey: MGOONGLDZKMQMT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 383.54, ALogP 4.27, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): CC(C)N1CCC(COc2ncc(C(=O)c3ccc(C(F)(F)F)cc3)n2C)CC1
InChIKey: CMHKSEIZGYFMOI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.45, ALogP 4.17, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2Cc1ccc(SC)cc1
InChIKey: HFRLXDFJJCACCZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1-type opioid receptor in guinea pig brain homogenates
Measurement: Ki = 2023.3 nM (pChEMBL 5.690000057220459)
Descriptors: MW 440.61, ALogP 5.86, HBA 5, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): COc1ccc(CN2C3CCCC2CC(OC(=O)Nc2cc(C)ccc2OC)C3)cc1
InChIKey: HAXQRKHECWFMGM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1-type opioid receptor in guinea pig brain homogenates
Measurement: Ki = 323.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 424.54, ALogP 5.15, HBA 5, HBD 1, PSA 60.03, QED 0.7
Compound (SMILES): COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2Cc1ccc(CCF)cc1
InChIKey: IHTNOIBAFDUQSS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1-type opioid receptor in guinea pig brain homogenates
Measurement: Ki = 1710.5 nM (pChEMBL 5.769999980926514)
Descriptors: MW 440.56, ALogP 5.65, HBA 4, HBD 1, PSA 50.8, QED 0.6
Compound (SMILES): COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2Cc1ccc(N(C)C)cc1
InChIKey: LLKXKYKXJPUWCM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1-type opioid receptor in guinea pig brain homogenates
Measurement: Ki = 1436.5 nM (pChEMBL 5.840000152587891)
Descriptors: MW 437.58, ALogP 5.2, HBA 5, HBD 1, PSA 54.04, QED 0.67
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)=C1N(Cc1ccc3ccccc3c1)C(=O)C2
InChIKey: HRHVVNHNDMQNFZ-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 575.54, ALogP 6.45, HBA 5, HBD 1, PSA 83.55, QED 0.34
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: KODUWBVRDNFSES-IEIRFRATSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 547.7, ALogP 3.48, HBA 7, HBD 3, PSA 130.67, QED 0.42
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2nccn2C)cc1
InChIKey: OZAJPIULESPARZ-ILWGZMRPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 545.66, ALogP 2.15, HBA 8, HBD 3, PSA 148.49, QED 0.41
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2nc(C)cs2)cc1
InChIKey: RAWKRQUFGGLXQI-ILWGZMRPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 562.71, ALogP 3.18, HBA 8, HBD 3, PSA 143.56, QED 0.4
Compound (SMILES): CSc1ccc(C(=O)NC2CCCCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: UGWOHGPAAUQUEL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 508.57, ALogP 3.6, HBA 5, HBD 4, PSA 113.32, QED 0.34
Compound (SMILES): CSc1ccc(C(=O)NC2CCNCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: FUTBXMDGBHHNLB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of CCR3 at 10 uM
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 509.55, ALogP 2.02, HBA 6, HBD 5, PSA 125.35, QED 0.29
Compound (SMILES): CSc1ccc(C(=O)NC2CCC(NC(=O)OCc3ccccc3)CC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)cc1
InChIKey: OZEOVGQIMWRXHY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 757.83, ALogP 6.27, HBA 8, HBD 5, PSA 163.96, QED 0.14
Compound (SMILES): CSc1ccc(C(=O)NC2CC(N)CCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: MRHMWFQAZDBYRN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 523.58, ALogP 2.53, HBA 6, HBD 5, PSA 139.34, QED 0.28
Compound (SMILES): CSc1ccc(CNC2CC(N(C)C)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: IRFAACFLDYQOTR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 522.64, ALogP 3.91, HBA 5, HBD 3, PSA 73.47, QED 0.44
Compound (SMILES): Cc1ccc(CNC2CC(N(C)C)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: NLONFJGNHQMKBJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human monocytes assessed as inhibition of MCP1-induced calcium influx by FLIPR
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 490.57, ALogP 3.5, HBA 4, HBD 3, PSA 73.47, QED 0.53
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1NCCN(C)C
InChIKey: ISNQSRDOIQFDPT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 415.44, ALogP 3.34, HBA 6, HBD 3, PSA 92.51, QED 0.52
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1NCCN1CCCCC1
InChIKey: IQRQPBXCRBANDP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 455.51, ALogP 4.26, HBA 6, HBD 3, PSA 92.51, QED 0.47
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1NCCN1CCOCC1
InChIKey: QHTUGHGRDVZBTD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 457.48, ALogP 3.11, HBA 7, HBD 3, PSA 101.74, QED 0.48
Compound (SMILES): COc1cc2c(Nc3ccc(F)cc3F)c(C(N)=O)cnc2cc1NCCN(C)C
InChIKey: CGCUYGIDAMWFOE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of His-tagged CSF1R catalytic domain expressed in baculovirus by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 415.44, ALogP 3.34, HBA 6, HBD 3, PSA 92.51, QED 0.52
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3CC12
InChIKey: OFVLGDICTFRJMM-DXMYQVORSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 444.44, ALogP -0.21, HBA 9, HBD 6, PSA 181.62, QED 0.34
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: FWIVDMJALNEADT-SFTDATJTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 525.57, ALogP 4.63, HBA 5, HBD 2, PSA 99.06, QED 0.47
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: ZSBBNVKFXKZFBE-YQVYFVOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 712.79, ALogP 4.39, HBA 8, HBD 2, PSA 142.61, QED 0.28
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)c2cccc[n+]2[O-])CC1=O
InChIKey: CZIJMADITUTIKH-YQVYFVOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 728.79, ALogP 3.63, HBA 8, HBD 2, PSA 156.66, QED 0.17
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)Cc2ccccc2)CC1=O
InChIKey: GRMGDEAWNIBSQJ-DSMFHGBCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 725.83, ALogP 5.14, HBA 7, HBD 2, PSA 129.72, QED 0.25
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(C)(=O)=O)CC1=O
InChIKey: DHGOFNOXPJRCPC-HPZMQGABSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 649.73, ALogP 3.57, HBA 7, HBD 2, PSA 129.72, QED 0.38
Compound (SMILES): CCOC(=O)N1CCCC(NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C(F)(F)F)C(=O)C1
InChIKey: WILVMDVKNXRXEO-VNNQTNQMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 643.7, ALogP 4.76, HBA 7, HBD 2, PSA 121.88, QED 0.36
Compound (SMILES): CC(C)N1CCC(COc2ncc(C(=O)c3ccc([N+](=O)[O-])cc3)n2C)CC1
InChIKey: BGFQEWIJVNQLQQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 386.45, ALogP 3.06, HBA 7, HBD 0, PSA 90.5, QED 0.41
Compound (SMILES): CC(C)N1CCC(COc2ncc(C(=O)c3ccc(F)cc3)n2C)CC1
InChIKey: PQWMHFYUTHAWBF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 359.45, ALogP 3.29, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): CC(C)N1CCC(COc2ncc(C(=O)c3cccc(Cl)c3)n2C)CC1
InChIKey: ZZVGECDCHCQRRY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.9, ALogP 3.8, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): CC(C)N1CCC(COc2ncc(C(=O)c3cc(Cl)cc(Cl)c3)n2C)CC1
InChIKey: HFOLGAYRFUFNIA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 410.35, ALogP 4.46, HBA 5, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): CC(C)N1CCC(COc2ncc(C(=O)c3ccc(Br)cc3)n2C)CC1
InChIKey: IWQZHRNOIZTBSF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.35, ALogP 3.91, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): COc1ccc(CCN2C3CCCC2CC(OC(=O)Nc2cc(C)ccc2OC)C3)cc1
InChIKey: WOMCURXXQIJXBA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1-type opioid receptor in guinea pig brain homogenates
Measurement: Ki = 447.1 nM (pChEMBL 6.349999904632568)
Descriptors: MW 438.57, ALogP 5.19, HBA 5, HBD 1, PSA 60.03, QED 0.64
Compound (SMILES): COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2CCc1ccc(CCF)cc1
InChIKey: LSCZHXWUTHTJBR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1-type opioid receptor in guinea pig brain homogenates
Measurement: Ki = 2633.3 nM (pChEMBL 5.579999923706055)
Descriptors: MW 454.59, ALogP 5.69, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2CCc1ccc(N(C)C)cc1
InChIKey: ZDGABIFDITWCRH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1-type opioid receptor in guinea pig brain homogenates
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 451.61, ALogP 5.25, HBA 5, HBD 1, PSA 54.04, QED 0.62
Compound (SMILES): Clc1cccc(COc2cnc(-c3nnco3)cc2Cl)c1
InChIKey: MGVAEKDEOZQPGK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 322.15, ALogP 4.02, HBA 5, HBD 0, PSA 61.04, QED 0.73
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)=C1N(Cc1cccc(Cl)c1Cl)C(=O)C2
InChIKey: RUIWSDQFWOQTIO-BQYQJAHWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 594.37, ALogP 6.6, HBA 5, HBD 1, PSA 83.55, QED 0.38
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIKey: HYDYYUBDCAAUOQ-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 594.37, ALogP 6.6, HBA 5, HBD 1, PSA 83.55, QED 0.38
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)=C1N(Cc1cccc(Cl)c1)C(=O)C2
InChIKey: RIKJKWKHUFEWSI-BQYQJAHWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 559.92, ALogP 5.95, HBA 5, HBD 1, PSA 83.55, QED 0.44
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)=C1N(Cc1cccc(F)c1)C(=O)C2
InChIKey: POZGTJXWEZJPCU-BQYQJAHWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 543.47, ALogP 5.43, HBA 5, HBD 1, PSA 83.55, QED 0.49
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1OC
InChIKey: VFZIJLPRJAQGFO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COCCCC(=O)O)cc2o1
InChIKey: YAUSGTWYQGTRDL-OALUTQOASA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 469.51, ALogP 4.24, HBA 6, HBD 2, PSA 104.9, QED 0.43
Compound (SMILES): Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COCCCCC(=O)O)cc2o1
InChIKey: RNXGBBKKJJGNNS-PMACEKPBSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 483.54, ALogP 4.63, HBA 6, HBD 2, PSA 104.9, QED 0.38
Compound (SMILES): Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COCCCCCC(=O)O)cc2o1
InChIKey: SWCNXPKXNIGCDX-SFTDATJTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 497.57, ALogP 5.02, HBA 6, HBD 2, PSA 104.9, QED 0.34
Compound (SMILES): Cc1nc(-c2ccc3ccccc3c2)sc1C(=O)N(CC(=O)O)Cc1nc2ccccc2s1
InChIKey: JEAGXAHVMUSFHV-UHFFFAOYSA-N
Target: Ribokinase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9J6
Assay: Inhibition of Escherichia coli K12 MG1655 ribokinase by luminescent assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 473.58, ALogP 5.61, HBA 6, HBD 1, PSA 83.39, QED 0.35
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2nc(C(C)C)cs2)cc1
InChIKey: QUIQWGISSRRKQP-NKKJXINNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 590.77, ALogP 4, HBA 8, HBD 3, PSA 143.56, QED 0.36
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2sc(C)nc2C)cc1
InChIKey: DJRVVLWXUBGPPP-ACIOBRDBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 576.74, ALogP 3.49, HBA 8, HBD 3, PSA 143.56, QED 0.39
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ncc(C)s2)cc1
InChIKey: YURRZFQQYWIPGX-ILWGZMRPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 562.71, ALogP 3.18, HBA 8, HBD 3, PSA 143.56, QED 0.4
Compound (SMILES): Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
InChIKey: WQKOQOZXZQJNRC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 277.33, ALogP 2.76, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3nc4cccc5c4n3CCNC5=O)c2)CC1
InChIKey: OYQFNAXNQDFONR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 389.46, ALogP 1.83, HBA 5, HBD 1, PSA 70.47, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1
InChIKey: KQDWABVCWKXSHQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 363.42, ALogP 2.74, HBA 5, HBD 1, PSA 73.22, QED 0.71
Compound (SMILES): CN(Cc1ccccc1)Cc1nc2cccc3c2n1CCNC3=O
InChIKey: YIVDMZRTALDUMH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 320.4, ALogP 2.41, HBA 4, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): O=C1NCCn2c(CN3CCCCC3)cc3cccc1c32
InChIKey: SNFSUXQPFNJBTC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 283.38, ALogP 2.37, HBA 3, HBD 1, PSA 37.27, QED 0.92
Compound (SMILES): CC(C)c1ccc(CNC2CC(N(C)C)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: IEHQQWSIDVCYFC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 518.62, ALogP 4.32, HBA 4, HBD 3, PSA 73.47, QED 0.46
Compound (SMILES): COc1ccc(CNC2CC(N(C)C)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: IUSFFNDPSOJVFY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 506.57, ALogP 3.2, HBA 5, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): CN(C)C1CCC(NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(NCc2ccc(Cl)cc2)C1
InChIKey: SEHIFGQYCPBYRU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 510.99, ALogP 3.85, HBA 4, HBD 3, PSA 73.47, QED 0.5
Compound (SMILES): CN(C)C1CCC(NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(NCc2ccc(Cl)c(Cl)c2)C1
InChIKey: GHFPSKUEUUDFIE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 545.43, ALogP 4.5, HBA 4, HBD 3, PSA 73.47, QED 0.46
Compound (SMILES): C=CCNCCCOc1cccc2c(=O)c3ccccc3oc12.Cl
InChIKey: YWFWUVZXFMOXRV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP12177 from beta-1 adrenergic receptor in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 309.37, ALogP 3.49, HBA 4, HBD 1, PSA 51.47, QED 0.41