lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc(OC)c1
InChIKey: SAMDIPYJGSWNAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 396.83, ALogP 4.05, HBA 6, HBD 2, PSA 85.37, QED 0.69
Compound (SMILES): O=C1Cc2cnc(Nc3ccccc3)nc2-c2ccc(Cl)cc2N1
InChIKey: XSRLXZQQNLRBRR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 336.78, ALogP 4.04, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): O=C1Cc2cnc(Nc3cccc(C(=O)O)c3)nc2-c2ccc(Cl)cc2N1
InChIKey: DXTYZFDZNWAJLW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 380.79, ALogP 3.73, HBA 5, HBD 3, PSA 104.21, QED 0.64
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4c(Cl)cccc4Cl)cc3)c2s1
InChIKey: GVRKTUGZYSOYMQ-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 532.49, ALogP 4.8, HBA 6, HBD 5, PSA 97.38, QED 0.18
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4Cl)c3)c2s1
InChIKey: FSADUXJHZQYIQE-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 498.05, ALogP 4.15, HBA 6, HBD 5, PSA 97.38, QED 0.2
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4F)c3)c2s1
InChIKey: HIBBORWAHJKGBI-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 481.59, ALogP 3.63, HBA 6, HBD 5, PSA 97.38, QED 0.21
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccc4F)cc3)c2s1
InChIKey: KVPZYDQQJGCISF-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 481.59, ALogP 3.63, HBA 6, HBD 5, PSA 97.38, QED 0.21
Compound (SMILES): COc1ccccc1CCNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: PIQKJCGMILEGLT-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 493.63, ALogP 3.5, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): COc1ccccc1CCNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: YOCAICFOALLBEO-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 493.63, ALogP 3.5, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccc4)cc3)c2s1
InChIKey: IYDIXGIHBUITOM-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 463.6, ALogP 3.49, HBA 6, HBD 5, PSA 97.38, QED 0.22
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: VXBAJLGYBMTJCY-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 372.47, ALogP 4.66, HBA 5, HBD 1, PSA 50.28, QED 0.58
Compound (SMILES): CN1C/C=C/COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: QKJJEBZDSXDZMC-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 372.47, ALogP 4.41, HBA 5, HBD 1, PSA 50.28, QED 0.59
Compound (SMILES): CN1C/C=C/COCc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)C1
InChIKey: VNUICWVLRHUNJF-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 372.47, ALogP 4.41, HBA 5, HBD 1, PSA 50.28, QED 0.59
Compound (SMILES): C1=C/CN(C2CC2)Cc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1
InChIKey: TXYKUCFACDXMFT-OWOJBTEDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 398.51, ALogP 5.19, HBA 5, HBD 1, PSA 50.28, QED 0.57
Compound (SMILES): O=c1cc(CN(c2ccccc2)c2cccc(Cl)c2)c2ccc(F)c(F)c2[nH]1
InChIKey: HZEOHDWNTGXJAV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 396.82, ALogP 5.8, HBA 2, HBD 1, PSA 36.1, QED 0.47
Compound (SMILES): O=c1cc(CN(c2cccc(Cl)c2)c2ccccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: JLGHPGGDKLOKAZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 397.81, ALogP 5.19, HBA 3, HBD 1, PSA 48.99, QED 0.52
Compound (SMILES): O=c1cc(CN(c2cccnc2)c2cccc(Cl)c2)c2ccc(F)c(F)c2[nH]1
InChIKey: MSYOADFXYOQZEH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 397.81, ALogP 5.19, HBA 3, HBD 1, PSA 48.99, QED 0.52
Compound (SMILES): O=c1cc(CN(c2ccncc2)c2cccc(Cl)c2)c2ccc(F)c(F)c2[nH]1
InChIKey: HSXXFRQLNFQLQG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 397.81, ALogP 5.19, HBA 3, HBD 1, PSA 48.99, QED 0.52
Compound (SMILES): O=c1cc(CN(c2cccc(Cl)c2)c2cccnn2)c2ccc(F)c(F)c2[nH]1
InChIKey: XDJFUQCMFHVESU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 398.8, ALogP 4.59, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=c1cc(CN(c2cccc(Cl)c2)c2ccncn2)c2ccc(F)c(F)c2[nH]1
InChIKey: WBHJPYBUZDPYHI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.8, ALogP 4.59, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=c1cc(CN(c2cccc(Cl)c2)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: RZSANBVXVBZRFN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 398.8, ALogP 4.59, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=c1cc(CN(c2cccc(Cl)c2)c2ncccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: CRLOLCSPRDTAKH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.8, ALogP 4.59, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=c1cc(CN(c2cncnc2)c2cccc(Cl)c2)c2ccc(F)c(F)c2[nH]1
InChIKey: PIIVPLCXXVONIY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 398.8, ALogP 4.59, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=c1cc(CN(Cc2ccccc2)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: JMKFOXZIQJJWDO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 378.38, ALogP 3.8, HBA 4, HBD 1, PSA 61.88, QED 0.57
Compound (SMILES): O=c1cc(CN(Cc2ccccc2Cl)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: WICBSCNJNQTKEX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 412.83, ALogP 4.46, HBA 4, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): O=c1cc(CN(Cc2cccc(Cl)c2)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: BEBSFKMNQJPMJC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 412.83, ALogP 4.46, HBA 4, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): O=c1cc(CN(Cc2ccc(Cl)cc2)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: QAQBQANOVVCKFW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 412.83, ALogP 4.46, HBA 4, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): O=c1cc(CN(Cc2ccccc2F)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: RNBQLEGGGJNBRQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.37, ALogP 3.94, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: QLERJFUUECMDTN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor 10a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.48, ALogP 4.16, HBA 3, HBD 1, PSA 59.47, QED 0.69
Compound (SMILES): NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: ZRCQCBZVDATCLK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor 10a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.47, ALogP 4.3, HBA 3, HBD 1, PSA 59.47, QED 0.66
Compound (SMILES): CN(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C[C@@H]1CS(=O)(=O)c1ccccc1
InChIKey: ZFCUEBJJRLQVHY-KAGYGMCKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PMBC
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 525.59, ALogP 3.12, HBA 5, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): CCCN(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C[C@@H]1CS(=O)(=O)c1ccccc1
InChIKey: DCNNUQXERPVVAU-JCTONOIOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PMBC
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 553.65, ALogP 3.9, HBA 5, HBD 2, PSA 95.58, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CC[C@@H](N2CCCCC2)[C@@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: PKVLFHBYTINTEU-NMVJMZGASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PMBC
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 565.66, ALogP 4.05, HBA 5, HBD 2, PSA 95.58, QED 0.5
Compound (SMILES): N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)C[C@@H]1CS(=O)(=O)c1ccccc1
InChIKey: FVIPKDVNUOEKRA-ZWCUEREDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human THP1 cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 595.64, ALogP 2.76, HBA 6, HBD 4, PSA 150.7, QED 0.37
Compound (SMILES): CCN[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)C[C@@H]1CS(=O)(=O)c1ccccc1
InChIKey: SIIBLYWXKABCAD-NHCICSSKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human THP1 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 623.7, ALogP 3.41, HBA 6, HBD 4, PSA 136.71, QED 0.32
Compound (SMILES): CC(C)N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)C[C@@H]1CS(=O)(=O)c1ccccc1
InChIKey: FLINZDKAJGFTLP-JLRUASKGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human THP1 cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 637.72, ALogP 3.8, HBA 6, HBD 4, PSA 136.71, QED 0.31
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)C[C@@H]1CS(=O)(=O)c1ccccc1
InChIKey: OTVGKTJOMMZKIN-MRCUYLHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human THP1 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 651.75, ALogP 4.14, HBA 6, HBD 3, PSA 127.92, QED 0.35
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C[C@@H]1CS(=O)(=O)c1ccccc1
InChIKey: FGXRYORWZGATHJ-JCTONOIOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PMBC
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 553.65, ALogP 3.9, HBA 5, HBD 2, PSA 95.58, QED 0.49
Compound (SMILES): COc1cc(O)c2c(c1C(=O)NCc1cc(C)cc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: KVFPTXVSNKAQIX-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma expressed in MG-63 cells by reporter gene-based transactivation assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 499.52, ALogP 4.31, HBA 7, HBD 3, PSA 122.16, QED 0.45
Compound (SMILES): COCc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@]23C)c2ccccc2c1
InChIKey: QSIKHNKQCQVSOJ-SSEXGKCCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma expressed in MG-63 cells by reporter gene-based transactivation assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 529.55, ALogP 4.15, HBA 8, HBD 3, PSA 131.39, QED 0.39
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCCc2c1c1c(OC)cccc1n2CC[18F]
InChIKey: ZVDVQPLDTTXLKI-LSKWOKDISA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 346.45, ALogP 3.91, HBA 3, HBD 0, PSA 34.47, QED 0.79
Compound (SMILES): CCN(CC)C(=O)[C@@H]1CCCc2c1c1c(OC)cccc1n2CC[18F]
InChIKey: ZVDVQPLDTTXLKI-VWBUEPEUSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 3.87 nM (pChEMBL 8.40999984741211)
Descriptors: MW 346.45, ALogP 3.91, HBA 3, HBD 0, PSA 34.47, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2c1
InChIKey: MMZGYWJDPXSKOG-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 308.12, ALogP 4.44, HBA 3, HBD 1, PSA 71.82, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3Cl)[nH]c2c1
InChIKey: NLHVTUMTOSNKRV-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 2879 nM (pChEMBL 5.539999961853027)
Descriptors: MW 308.12, ALogP 4.44, HBA 3, HBD 1, PSA 71.82, QED 0.56
Compound (SMILES): CCOC(=O)CCNC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(-c4ccccc4)cc32)N1
InChIKey: CFRWLOIVHFXXIL-JXAWBTAJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 using STK1 as substrate after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 1.55, HBA 6, HBD 4, PSA 124.68, QED 0.43
Compound (SMILES): CCCNC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(-c4ccccc4)cc32)N1
InChIKey: NLOBUAIGXIPFAV-SSZFMOIBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 using STK1 as substrate after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.42, ALogP 2.01, HBA 4, HBD 4, PSA 98.38, QED 0.63
Compound (SMILES): CNC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(-c4ccccc4)cc32)N1
InChIKey: MDENCTREVLUWAN-KAMYIIQDSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 using STK1 as substrate after 10 mins by HTRF assay
Measurement: IC50 = 6558 nM (pChEMBL 5.179999828338623)
Descriptors: MW 335.37, ALogP 1.23, HBA 4, HBD 4, PSA 98.38, QED 0.59
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C/C=C/CF
InChIKey: YANGDSFZAMQEBP-MBHMRJJTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 443.3, ALogP 3.93, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): CCOC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2Cc1ccc(F)cc1
InChIKey: XDOJNRVPEZOQPG-AFXVXQJMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from rat cloned striatal DAT receptor
Measurement: IC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 381.49, ALogP 4.83, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): CCOC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2Cc1ccc(F)cc1
InChIKey: XTJLFVNDPXBKGK-CBPXPLCBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from rat cloned striatal DAT receptor
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 401.91, ALogP 5.18, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): C[C@@H](CF)OC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ISWUXQKIYIOEJI-VGVPKUIYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 339.84, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C[C@H](CF)OC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ISWUXQKIYIOEJI-WTBGCVQCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 339.84, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C
InChIKey: QUSLQENMLDRCTO-YJNKXOJESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35428 from human DAT transiently expressed in COS7 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 277.34, ALogP 2.57, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2CCF
InChIKey: FPNSLRWYOLCRFD-JJXSEGSLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 309.36, ALogP 2.9, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2CCCF
InChIKey: NLEJNOPBICEOTA-HZMVEIRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 323.38, ALogP 3.29, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(OCCF)[C@H]1[C@@H](c2cccc(/C=C\I)c2)C[C@@H]2CC[C@H]1N2
InChIKey: MBCIBUXZJAIISR-XAMFQDPGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.27, ALogP 3.83, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): O=C(OCCF)[C@H]1[C@@H](c2cccc(/C=C/I)c2)C[C@@H]2CC[C@H]1N2
InChIKey: MBCIBUXZJAIISR-UEBMMIFQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 429.27, ALogP 3.83, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): O=C(OCCF)[C@H]1[C@@H](c2ccc(/C=C\I)cc2)C[C@@H]2CC[C@H]1N2
InChIKey: RXBAZUHMGOEBGO-MTJIVWGXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 429.27, ALogP 3.83, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2[C@H](C)C[C@H]1N2C
InChIKey: PXEXIRDRUZCRAL-YBUXEROVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from rat cloned striatal DAT receptor
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.27, ALogP 3.28, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2N[C@@H]1C[C@H]2C
InChIKey: CGAANLXGRKUANV-YGARTUKASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from rat cloned striatal DAT receptor
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 385.25, ALogP 2.93, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(C(F)(F)F)cc2)n(C)c1=O
InChIKey: XTJCMZFNEXELMO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluorescence analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 380.33, ALogP 1.7, HBA 6, HBD 1, PSA 78.03, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(OC(F)(F)F)cc2)n(C)c1=O
InChIKey: SLXXZLZVLVMTHQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluorescence analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 396.33, ALogP 1.58, HBA 7, HBD 1, PSA 87.26, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(C(C)(C)C)cc2)n(C)c1=O
InChIKey: LZLVNQUCQLQASZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluorescence analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 368.44, ALogP 1.97, HBA 6, HBD 1, PSA 78.03, QED 0.77
Compound (SMILES): CCCCc1ccc(NC(=O)Cn2ccc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: JVXGITYCCXGECN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluorescence analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 368.44, ALogP 2.02, HBA 6, HBD 1, PSA 78.03, QED 0.72
Compound (SMILES): CCCCCCc1ccc(NC(=O)Cn2ccc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: ANSVBJGYIJAUDS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluorescence analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.49, ALogP 2.8, HBA 6, HBD 1, PSA 78.03, QED 0.59
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CCN(Cc1ccc(Br)cc1F)C2=S
InChIKey: CSMLGOZZPAXDFO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 447.33, ALogP 4.36, HBA 3, HBD 1, PSA 45.47, QED 0.6
Compound (SMILES): O=C(O)Cn1c2c(c3cc(Cl)ccc31)CCN(Cc1ccccc1)C2=S
InChIKey: ITDKTVUYOKIPFE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of human recombinant AKR1A1 expressed in Escherichia coli BL21 cells using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 384.89, ALogP 4.11, HBA 3, HBD 1, PSA 45.47, QED 0.69
Compound (SMILES): O=C(O)Cn1c2c(c3cc(I)ccc31)CCN(Cc1ccccc1)C2=S
InChIKey: BQFUDTDZMLXFSE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of human recombinant AKR1A1 expressed in Escherichia coli BL21 cells using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 476.34, ALogP 4.06, HBA 3, HBD 1, PSA 45.47, QED 0.46
Compound (SMILES): COc1ccc2c(c1)c1c(n2CC(=O)O)C(=S)N(Cc2ccccc2)CC1
InChIKey: AQRNXCAVWZCQSU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of human recombinant AKR1A1 expressed in Escherichia coli BL21 cells using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 380.47, ALogP 3.47, HBA 4, HBD 1, PSA 54.7, QED 0.69
Compound (SMILES): CC(C)c1ccc2c(c1)c1c(n2CC(=O)O)C(=S)N(Cc2ccccc2)CC1
InChIKey: QOAAVRROPVUPQO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of human recombinant AKR1A1 expressed in Escherichia coli BL21 cells using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.52, ALogP 4.58, HBA 3, HBD 1, PSA 45.47, QED 0.65
Compound (SMILES): O=C(O)Cn1c2c(c3c(Cl)cc(Cl)cc31)CCN(Cc1ccccc1)C2=S
InChIKey: WYLOYCNGIGUHGX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of human recombinant AKR1A1 expressed in Escherichia coli BL21 cells using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.33, ALogP 4.77, HBA 3, HBD 1, PSA 45.47, QED 0.62
Compound (SMILES): O=C(O)Cn1c2c(c3c(F)cc(F)cc31)CCN(Cc1ccccc1)C2=S
InChIKey: QBQZUKSEKXJYCS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of human recombinant AKR1A1 expressed in Escherichia coli BL21 cells using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 386.42, ALogP 3.74, HBA 3, HBD 1, PSA 45.47, QED 0.69
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CCN(c1ccccc1)C2=S
InChIKey: RCUTXPKCFFCLNK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 336.42, ALogP 3.46, HBA 3, HBD 1, PSA 45.47, QED 0.74
Compound (SMILES): O=C(O)Cn1c2c(c3c(F)cc(F)cc31)CCN(CCc1ccccc1)C2=S
InChIKey: JJLUUGUBZKQIFM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 400.45, ALogP 3.78, HBA 3, HBD 1, PSA 45.47, QED 0.66
Compound (SMILES): O=C(O)Cn1c2c(c3cc(O)ccc31)CCN(Cc1ccccc1)C2=S
InChIKey: RNSVSCPFQBZAHB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.44, ALogP 3.17, HBA 4, HBD 2, PSA 65.7, QED 0.69
Compound (SMILES): O=C(O)Cn1c2c(c3cc(C(=O)O)ccc31)CCN(Cc1ccccc1)C2=S
InChIKey: SPDAXODNFKUFLT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of human recombinant AKR1A1 expressed in Escherichia coli BL21 cells using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 394.45, ALogP 3.16, HBA 4, HBD 2, PSA 82.77, QED 0.65
Compound (SMILES): COc1cc(C(=O)Nc2ccc(Br)cc2)cc(OC)c1OC
InChIKey: IONWMMRVQGKQRL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.21, ALogP 3.73, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2)cc(OC)c1OC
InChIKey: AZALVVLJPJSRFN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.41, ALogP 4.63, HBA 4, HBD 1, PSA 56.79, QED 0.69
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2N)cc(OC)c1OC
InChIKey: RZUZXKRDIPKRPF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 378.43, ALogP 4.21, HBA 5, HBD 2, PSA 82.81, QED 0.63
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2F)cc(OC)c1OC
InChIKey: ATXLFMCOYDBQKY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.4, ALogP 4.77, HBA 4, HBD 1, PSA 56.79, QED 0.67
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: FZTFYRFVODKCGR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.41, ALogP 4.54, HBA 6, HBD 1, PSA 99.93, QED 0.46
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2NC(C)=O)cc(OC)c1OC
InChIKey: MPUIGRGISVRBNT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 420.47, ALogP 4.59, HBA 5, HBD 2, PSA 85.89, QED 0.58
Compound (SMILES): COc1cc(C(=O)Nc2ccc(Br)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: BIYFVVFQLBECRQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.21, ALogP 3.64, HBA 6, HBD 1, PSA 99.93, QED 0.58
Compound (SMILES): CC(C)CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: MUPFBXXZGZFXEZ-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 414.55, ALogP 5.68, HBA 5, HBD 1, PSA 50.28, QED 0.55
Compound (SMILES): C1=C/CN(CC2CC2)Cc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1
InChIKey: OJPZPHHRLPRKHR-OWOJBTEDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 412.54, ALogP 5.44, HBA 5, HBD 1, PSA 50.28, QED 0.57
Compound (SMILES): CC(C)(C)CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: MQTLYTFYVXHFAN-SNAWJCMRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.58, ALogP 6.07, HBA 5, HBD 1, PSA 50.28, QED 0.48
Compound (SMILES): Cc1ccccc1CN(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cnccn1
InChIKey: VTEVEQHENPPCQK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.41, ALogP 4.11, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): O=c1cc(CN(Cc2ccccn2)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: IFSBGHCNMNCHCY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 379.37, ALogP 3.2, HBA 5, HBD 1, PSA 74.77, QED 0.58
Compound (SMILES): Cc1nccc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)n1
InChIKey: TWGUONSTRXYYMR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 412.83, ALogP 4.9, HBA 4, HBD 1, PSA 61.88, QED 0.52
Compound (SMILES): Cc1cc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)ncn1
InChIKey: UGQHCRQPFHMSAE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 412.83, ALogP 4.9, HBA 4, HBD 1, PSA 61.88, QED 0.52
Compound (SMILES): Cc1cccnc1N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
InChIKey: GEUQNQVVZFSAOS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 411.84, ALogP 5.5, HBA 3, HBD 1, PSA 48.99, QED 0.48
Compound (SMILES): CN(C)c1nccc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)n1
InChIKey: GWPKTXHQSLPSBD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 441.87, ALogP 4.65, HBA 5, HBD 1, PSA 65.12, QED 0.49
Compound (SMILES): CN(C)c1cc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)ncn1
InChIKey: QSENFNYYTINYEE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 441.87, ALogP 4.65, HBA 5, HBD 1, PSA 65.12, QED 0.49
Compound (SMILES): NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccn4)o3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: WWCJBYFAJDBICZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor 10a
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.47, ALogP 3.55, HBA 4, HBD 1, PSA 72.36, QED 0.7
Compound (SMILES): Cn1cc(NC(=O)/C=N/O)c(=O)n1-c1ccccc1
InChIKey: VQSSYRKQPOUEJM-NTUHNPAUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR expressed using baculovirus expression system by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.25, ALogP 0.57, HBA 6, HBD 2, PSA 88.62, QED 0.48
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIKey: MHYRKUJLYMYRNX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR expressed using baculovirus expression system by ELISA
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 270.24, ALogP 1.88, HBA 5, HBD 2, PSA 83.83, QED 0.66
Compound (SMILES): Cn1c2ccccc2n2c(=S)[nH]nc12
InChIKey: KKRXWMLLDAIWCO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR expressed using baculovirus expression system by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.26, ALogP 1.88, HBA 4, HBD 1, PSA 38.02, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)O)cc2)cc1
InChIKey: AZYFTAYNMPTQPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR expressed using baculovirus expression system by ELISA
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.5, ALogP 3.83, HBA 7, HBD 4, PSA 150.38, QED 0.31
Compound (SMILES): Cc1c(Cc2ccccc2)sc(NCC(=O)COc2ccc3ccccc3c2)c1C(N)=O
InChIKey: VVJWNGOFTSLNRL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR expressed using baculovirus expression system by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.56, ALogP 4.96, HBA 5, HBD 2, PSA 81.42, QED 0.38
Compound (SMILES): O=C(NNC(=O)c1ncc(Cc2ccsc2)s1)Nc1ccccc1
InChIKey: ZSZPUMCIMLDZCT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR expressed using baculovirus expression system by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.45, ALogP 3.26, HBA 5, HBD 3, PSA 83.12, QED 0.63
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1c(O)c2ccccc2[nH]c1=O
InChIKey: UCCUKBQMSKZUOG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR expressed using baculovirus expression system by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.18, ALogP 3.25, HBA 3, HBD 3, PSA 82.19, QED 0.66
Compound (SMILES): CCc1ccc(C(=O)NNc2ccc(Cl)cc2C)cc1
InChIKey: FKTOTYGBJYUGIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR expressed using baculovirus expression system by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.78, ALogP 3.97, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc2c3oc(=O)cc(O)c3c(=O)n(C)c2c1
InChIKey: OGUDTVHIYRYVBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR expressed using baculovirus expression system by ELISA
Measurement: IC50 = 76400 nM (pChEMBL 4.119999885559082)
Descriptors: MW 273.24, ALogP 1.36, HBA 6, HBD 1, PSA 81.67, QED 0.68
Compound (SMILES): C=CCn1c(N)c(C(=O)N/N=C/c2cccs2)sc1=S
InChIKey: NXFSUMDJUYNMAC-VGOFMYFVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR expressed using baculovirus expression system by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.46, ALogP 2.87, HBA 7, HBD 2, PSA 72.41, QED 0.38
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3sc(C)c(C)c3c2=O)cc1
InChIKey: FJGPPKWMLNVLAK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR expressed using baculovirus expression system by ELISA
Measurement: IC50 = 81600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 470.02, ALogP 5.76, HBA 6, HBD 1, PSA 63.99, QED 0.3
Compound (SMILES): O=c1c2c(-c3ccccc3)c3c(nc2nc2[nH]nc(S)n12)-c1ccccc1CC3
InChIKey: VCBSEOHFTXIIDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR expressed using baculovirus expression system by ELISA
Measurement: IC50 = 85600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 397.46, ALogP 3.69, HBA 6, HBD 2, PSA 75.94, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2-c2ccccc2)cc1
InChIKey: GRMCXRROEKNGND-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR expressed using baculovirus expression system by ELISA
Measurement: IC50 = 92400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 517.61, ALogP 4.8, HBA 9, HBD 2, PSA 107.37, QED 0.22
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3ccc(F)cc3[n+]2C)cc1
InChIKey: KQYOEQYFGHCPDP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 313.42, ALogP 4.1, HBA 2, HBD 0, PSA 7.12, QED 0.66
Compound (SMILES): Cc1ccc2sc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c2c1
InChIKey: CBMSMXNCLRDWKM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 309.46, ALogP 4.27, HBA 2, HBD 0, PSA 7.12, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)sc(/C=C/c1ccc(N(C)C)cc1)[n+]2C
InChIKey: JRLFZSGKIAWSGP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 309.46, ALogP 4.27, HBA 2, HBD 0, PSA 7.12, QED 0.66
Compound (SMILES): COc1ccc2c(c1)sc(/C=C/c1ccc(N(C)C)cc1)[n+]2C
InChIKey: FKXJMFSRTKDUIK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 325.46, ALogP 3.97, HBA 3, HBD 0, PSA 16.35, QED 0.67
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3cc([N+](=O)[O-])ccc3[n+]2C)cc1
InChIKey: WSEDACAYGBLZGD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 340.43, ALogP 3.87, HBA 4, HBD 0, PSA 50.26, QED 0.41