lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCCNCCCc1c[nH]c2ccc(F)cc12
InChIKey: GMKSGKXECNVDOL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 236.29, ALogP 1.82, HBA 2, HBD 3, PSA 48.05, QED 0.67
Compound (SMILES): NCCSCCc1c[nH]c2ccc(F)cc12
InChIKey: HEMZPQIVSYHTOH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 238.33, ALogP 2.54, HBA 2, HBD 2, PSA 41.81, QED 0.79
Compound (SMILES): NCCSCCCc1c[nH]c2ccc(F)cc12
InChIKey: IMWXQBHCDQKRPJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 252.36, ALogP 2.93, HBA 2, HBD 2, PSA 41.81, QED 0.78
Compound (SMILES): NCCSCCc1c[nH]c2c(F)cccc12
InChIKey: AZYZYLIFKWPXDQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 238.33, ALogP 2.54, HBA 2, HBD 2, PSA 41.81, QED 0.79
Compound (SMILES): NCCSCCCc1c[nH]c2c(F)cccc12
InChIKey: GEYRPCLYYYKUPW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 252.36, ALogP 2.93, HBA 2, HBD 2, PSA 41.81, QED 0.78
Compound (SMILES): CCSCCc1c[nH]c2ccc(F)cc12
InChIKey: GZSYPKDFDMPOMR-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 223.32, ALogP 3.6, HBA 1, HBD 1, PSA 15.79, QED 0.78
Compound (SMILES): CCSCCCc1c[nH]c2ccc(F)cc12
InChIKey: IQMUJCAODNDQFV-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 237.34, ALogP 3.99, HBA 1, HBD 1, PSA 15.79, QED 0.78
Compound (SMILES): CCCc1c[nH]c2ccc(F)cc12
InChIKey: ZBQKBFQDMGBNRL-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 177.22, ALogP 3.26, HBA 0, HBD 1, PSA 15.79, QED 0.72
Compound (SMILES): CCN(CCc1c[nH]c2ccc(F)cc12)S(C)(=O)=O
InChIKey: BOLJQGHNCUZNHI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 284.36, ALogP 2.13, HBA 2, HBD 1, PSA 53.17, QED 0.91
Compound (SMILES): CCN(CCCc1c[nH]c2ccc(F)cc12)S(C)(=O)=O
InChIKey: VHEPMJPGDONDIR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 298.38, ALogP 2.52, HBA 2, HBD 1, PSA 53.17, QED 0.89
Compound (SMILES): ONCCCc1c[nH]c2ccc(F)cc12
InChIKey: POBLTQSOFCAPGY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 208.24, ALogP 2.22, HBA 2, HBD 3, PSA 48.05, QED 0.53
Compound (SMILES): N#CSCCCc1c[nH]c2ccc(F)cc12
InChIKey: WGHKFOJIVPDDAM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 234.3, ALogP 3.45, HBA 2, HBD 1, PSA 39.58, QED 0.65
Compound (SMILES): NCC(N)CCc1c[nH]c2ccc(F)cc12
InChIKey: DUXUOVCRHFFWDM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 221.28, ALogP 1.53, HBA 2, HBD 3, PSA 67.83, QED 0.73
Compound (SMILES): N#CCCCc1c[nH]c2ccc(F)cc12
InChIKey: MTNSNFALUNPDHT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 202.23, ALogP 3.15, HBA 1, HBD 1, PSA 39.58, QED 0.76
Compound (SMILES): NC(=O)CCCc1c[nH]c2ccc(F)cc12
InChIKey: JJHSQHURQRBAQA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 220.25, ALogP 2.12, HBA 1, HBD 2, PSA 58.88, QED 0.81
Compound (SMILES): NC(=O)CCc1c[nH]c2c(F)cccc12
InChIKey: ITOJDOQGJOJVRM-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 206.22, ALogP 1.72, HBA 1, HBD 2, PSA 58.88, QED 0.79
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)Cc2ccccc2)C(C)C)cs1
InChIKey: DXYIYKUZINROPB-POYCELQWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of C-terminal His-tagged wild type CYP3A4 (unknown origin)-mediated hydroxylation of 7-benzyloxy-4-trifluoromethylcoumarin expressed in Escherichia coli after 5 mins by fluorimetric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 698.93, ALogP 6.87, HBA 7, HBD 3, PSA 125.55, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cnco2)Cc2ccccc2)C(C)C)cs1
InChIKey: ZBUUPRZMJYAPQF-QSCLJHCWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of C-terminal His-tagged wild type CYP3A4 (unknown origin)-mediated hydroxylation of 7-benzyloxy-4-trifluoromethylcoumarin expressed in Escherichia coli after 5 mins by fluorimetric analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 688.9, ALogP 6.47, HBA 8, HBD 3, PSA 138.69, QED 0.12
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cnc[nH]2)Cc2ccccc2)C(C)C)cs1
InChIKey: JVLQVDCETUHZMB-QSCLJHCWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of C-terminal His-tagged wild type CYP3A4 (unknown origin)-mediated hydroxylation of 7-benzyloxy-4-trifluoromethylcoumarin expressed in Escherichia coli after 5 mins by fluorimetric analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 687.91, ALogP 6.2, HBA 7, HBD 4, PSA 141.34, QED 0.1
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OC[C@@H]3F)c2)nc1
InChIKey: MMPPCMJOPZGPPA-MAUKXSAKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 389.34, ALogP 2.19, HBA 6, HBD 2, PSA 113.39, QED 0.83
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1
InChIKey: QCMXWFUAVCHHIA-MAUKXSAKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 439.34, ALogP 3.18, HBA 6, HBD 2, PSA 113.39, QED 0.71
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@H](C(F)(F)F)[C@@H]1F
InChIKey: UMHIFKHNODSZCU-RLFYNMQTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 439.34, ALogP 3.17, HBA 6, HBD 2, PSA 113.39, QED 0.71
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@@H](C(F)(F)F)[C@@H]1F
InChIKey: UMHIFKHNODSZCU-HDMKZQKVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 439.34, ALogP 3.17, HBA 6, HBD 2, PSA 113.39, QED 0.71
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OCC3(F)F)c2)nc1
InChIKey: OIFTUNMTFHXWBX-QGZVFWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.33, ALogP 2.49, HBA 6, HBD 2, PSA 113.39, QED 0.76
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(OCC(F)(F)C(F)F)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: UHUWMAOCKWUXRP-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 494.37, ALogP 3.95, HBA 6, HBD 2, PSA 98.83, QED 0.57
Compound (SMILES): Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)OCC2(F)F)c1
InChIKey: LSQOOIQMQSYBNI-QGZVFWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.8, ALogP 3.63, HBA 5, HBD 2, PSA 89.6, QED 0.81
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)OCC1(F)F
InChIKey: SAJHJLBNBLIXLI-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.22, ALogP 3.98, HBA 5, HBD 2, PSA 89.6, QED 0.77
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ncc(Cl)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: CZXDOHMWCZCKBD-OAHLLOKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 399.76, ALogP 2.72, HBA 6, HBD 2, PSA 102.49, QED 0.83
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)cn1
InChIKey: YPYVNGJSDUTKIO-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 395.34, ALogP 2.07, HBA 7, HBD 2, PSA 111.72, QED 0.82
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: OZLMKUNCILJVMA-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 463.34, ALogP 3, HBA 7, HBD 2, PSA 111.72, QED 0.66
Compound (SMILES): C#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)cn1
InChIKey: VZVGCEGYUMDYMU-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.36, ALogP 2.08, HBA 7, HBD 2, PSA 111.72, QED 0.72
Compound (SMILES): CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)cn1
InChIKey: RULHZYOVKRJKJG-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.39, ALogP 2.47, HBA 7, HBD 2, PSA 111.72, QED 0.7
Compound (SMILES): Cn1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)n1
InChIKey: OTZXLWIDYPQTOQ-OAHLLOKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 367.33, ALogP 2.01, HBA 6, HBD 2, PSA 94.53, QED 0.87
Compound (SMILES): Cn1cc(Cl)c(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)n1
InChIKey: YAOLSFUTRVAXLB-OAHLLOKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 401.78, ALogP 2.66, HBA 6, HBD 2, PSA 94.53, QED 0.83
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)N=C(N)OCC1(F)F
InChIKey: ZGKZXHJOPQGOHJ-OAHLLOKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 403.31, ALogP 2.87, HBA 6, HBD 2, PSA 94.53, QED 0.77
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)N=C(N)OCC1(F)F
InChIKey: YEHRNWYFLZJYAG-OAHLLOKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 437.76, ALogP 3.52, HBA 6, HBD 2, PSA 94.53, QED 0.72
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCOC(N)=N1
InChIKey: ZTXUJRWOHXVUAT-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 353.36, ALogP 2.29, HBA 6, HBD 2, PSA 113.39, QED 0.88
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@@H]1F
InChIKey: ALKHFUPBQSAGMS-MAUKXSAKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 371.35, ALogP 2.24, HBA 6, HBD 2, PSA 113.39, QED 0.86
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@H]1F
InChIKey: ALKHFUPBQSAGMS-CRAIPNDOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cell surface into the culture medium, followed by detection in an ELISA assay Inhibition of BACE2 prevents the cleavage and shedding in a dose-dependent manner. The stable cell line INS-TMEM27 represents an INS1e-derived cell line with inducible expression (using the TetOn system) of full-length hTMEM27 in a doxycycline-dependent manner. The cells are cultured throughout the experiment in RPMI1640+Glutamax (Invitrogen) Penicillin/Streptomycin, 10% Fetal bovine serum, 100 mM pyruvate, 5 mM beta-mercatptoethanol, 100 micrograms/ml G418 and 100 microgram/ml hygromycin and are grown inadherent culture at 37 C. in a standard CO2 cell culture incubator. INS-TMEM27 cells are seeded in 96-well plates. After 2 days in culture, BACE2 inhibitor is added in a range of concentrations as required by the assay and after a further two hours.
Measurement: IC50 = 1174 nM (pChEMBL 5.929999828338623)
Descriptors: MW 371.35, ALogP 2.24, HBA 6, HBD 2, PSA 113.39, QED 0.86
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)CCOC(N)=N3)c2)nc1
InChIKey: ZQBDXEARYNLKKR-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 389.34, ALogP 2.54, HBA 6, HBD 2, PSA 113.39, QED 0.83
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@H](C(F)(F)F)OC(N)=N1
InChIKey: MELQHVBGGSKVJQ-QAPCUYQASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 421.35, ALogP 3.23, HBA 6, HBD 2, PSA 113.39, QED 0.74
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIKey: MELQHVBGGSKVJQ-YJBOKZPZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 421.35, ALogP 3.23, HBA 6, HBD 2, PSA 113.39, QED 0.74
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOC(N)=N1
InChIKey: HIFMUVLULGJLTJ-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 362.79, ALogP 3.08, HBA 5, HBD 2, PSA 89.6, QED 0.88
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: FQQAQHRJTBVECP-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 398.77, ALogP 3.32, HBA 5, HBD 2, PSA 89.6, QED 0.83
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCSC(N)=N1
InChIKey: VVZZZUNCWSTIOI-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 378.86, ALogP 3.79, HBA 5, HBD 2, PSA 80.37, QED 0.85
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)SCC1(F)F
InChIKey: FHIOVECNBCMMAE-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.84, ALogP 4.04, HBA 5, HBD 2, PSA 80.37, QED 0.79
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccccn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: SYEULBIUWRUKDF-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.33, ALogP 2.67, HBA 5, HBD 2, PSA 89.6, QED 0.88
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: FBXUIKJIHZEJMQ-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 382.32, ALogP 2.81, HBA 5, HBD 2, PSA 89.6, QED 0.8
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: DVMUZHLUMHPCGZ-QGZVFWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 389.34, ALogP 2.54, HBA 6, HBD 2, PSA 113.39, QED 0.84
Compound (SMILES): NC(=O)Nc1ccc2ncnc(Nc3ccc(Cl)cc3)c2c1
InChIKey: YDZATYFCHVJGEI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase (unknown origin) using poly (Glu,Tyr) as substrate after 30 mins by ADP-GloTM assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 313.75, ALogP 3.52, HBA 4, HBD 3, PSA 92.93, QED 0.69
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccncc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: CHSJXCLVTANHOE-WTBOZYSNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 479.67, ALogP 5.66, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5cccnc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: IGZOVVQZHKLAFJ-WTBOZYSNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 479.67, ALogP 5.66, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccn5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: WHUMNYJAAHSBSQ-WTBOZYSNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 479.67, ALogP 5.66, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)nc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: VUDMJACUAGOBNX-WTBOZYSNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 479.67, ALogP 5.66, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cn4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: MJYXXZICLYPENA-WTBOZYSNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 479.67, ALogP 5.66, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): Oc1ccc(NCc2cc(Cl)ccc2OCc2ccc(Cl)cc2)cc1
InChIKey: APORDOAPOHMOQP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 pathway in human HepG2 cells by luciferase reporter gene assay
Measurement: IC50 = 26680 nM (pChEMBL 4.570000171661377)
Descriptors: MW 374.27, ALogP 5.89, HBA 3, HBD 2, PSA 41.49, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(Cl)ccc2OCc2ccccc2)cc1
InChIKey: NLAZPVBNHPQLFJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 pathway in human HepG2 cells by luciferase reporter gene assay
Measurement: IC50 = 24320 nM (pChEMBL 4.610000133514404)
Descriptors: MW 402.9, ALogP 4.18, HBA 4, HBD 2, PSA 81.42, QED 0.62
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCN6CCOCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MVOBDJCOZVJWMD-RRLKWQEHSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP after 3 hrs using fluorescent cholesteryl containing HDL after 3 hrs by fluorescence assay
Measurement: IC50 = 68500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 597.88, ALogP 7.51, HBA 5, HBD 1, PSA 76.07, QED 0.26
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: IQZWKGWOBPJWMX-IOSLPCCCSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Tested for the inhibitory activity against Glycosomal glyceraldehyde 3-phosphate dehydrogenase (gGAPDH) of human erythrocyte
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP -1.67, HBA 9, HBD 4, PSA 139.54, QED 0.51
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Br)c(-c2ccc(N=[N+]=[N-])cc2)[nH]1)C(C)C
InChIKey: MOMUFKSOCOPXAG-GJZGRUSLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 490.36, ALogP 4.83, HBA 5, HBD 2, PSA 136.08, QED 0.34
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)[nH]1)C(C)C
InChIKey: XFVVLCBORWIGHO-GOTSBHOMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 514.55, ALogP 5.81, HBA 4, HBD 2, PSA 87.32, QED 0.43
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(CO)cc3)cc2)[nH]1)C(C)C
InChIKey: AUTURIRJHQDRSI-ZEQRLZLVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 476.58, ALogP 4.28, HBA 5, HBD 3, PSA 107.55, QED 0.47
Compound (SMILES): OC(CNCc1ccccc1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: PNHFCVLKJMHHPH-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum plasmepsin 2 expressed in Escherichia coli using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate incubated for 40 mins prior to substrate addition measured after 10 mins by FRET-based fluorometric analysis
Measurement: IC50 = 9470 nM (pChEMBL 5.019999980926514)
Descriptors: MW 399.32, ALogP 5.25, HBA 3, HBD 2, PSA 37.19, QED 0.46
Compound (SMILES): N=C(S)NN/C(=C\c1nc(-c2ccccn2)cc2ccccc12)c1ccc(Cl)cc1
InChIKey: ZSZCHUWOCICJNX-ZHZULCJRSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum plasmepsin 2 expressed in Escherichia coli using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate incubated for 40 mins prior to substrate addition measured after 10 mins by FRET-based fluorometric analysis
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 431.95, ALogP 5.41, HBA 4, HBD 4, PSA 73.69, QED 0.15
Compound (SMILES): O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)Nc1ccc(CSc2ccccc2)cc1
InChIKey: SPHURQMCZFEADU-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum plasmepsin 2 expressed in Escherichia coli using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate incubated for 40 mins prior to substrate addition measured after 10 mins by FRET-based fluorometric analysis
Measurement: IC50 = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 567.53, ALogP 6.58, HBA 4, HBD 1, PSA 66.48, QED 0.23
Compound (SMILES): Cc1ccccc1N/C(=N\N=C/c1ccc2ccc3ccc(/C=N\N=C(/Nc4ccccc4C)c4ccccn4)nc3c2n1)c1ccccn1
InChIKey: STTPKKRNDWRZFU-LJDMBYTLSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum plasmepsin 2 expressed in Escherichia coli using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate incubated for 40 mins prior to substrate addition measured after 10 mins by FRET-based fluorometric analysis
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 652.77, ALogP 7.98, HBA 8, HBD 2, PSA 125.06, QED 0.07
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2cnc3ccccc3c2)cc1
InChIKey: BRNGINUGKLFUGJ-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum plasmepsin 2 expressed in Escherichia coli using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate incubated for 40 mins prior to substrate addition measured after 10 mins by FRET-based fluorometric analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 403.51, ALogP 4.96, HBA 4, HBD 2, PSA 71.09, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: QJQRWWSEXUEIGW-UILVTTEASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at NK3R (unknown origin) transfected in CHO cells assessed as calcium influx at 10 mM
Measurement: EC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 1288.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: KAPHOVBJPMIWKZ-INXYWQKQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at NK3R (unknown origin) transfected in CHO cells assessed as calcium influx at 10 mM
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1311.56
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)nc1
InChIKey: ZCNHRJGLINKQLI-QGZVFWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 378.35, ALogP 2.98, HBA 5, HBD 2, PSA 89.6, QED 0.86
Compound (SMILES): C#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)nc1
InChIKey: CQEOGCIXQLQZTF-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 388.35, ALogP 2.65, HBA 5, HBD 2, PSA 89.6, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)nc1
InChIKey: HNRVVAHVDIBECJ-QGZVFWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 394.35, ALogP 2.68, HBA 6, HBD 2, PSA 98.83, QED 0.83
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(OC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: MQEXMAQRIOGEIK-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 448.32, ALogP 3.57, HBA 6, HBD 2, PSA 98.83, QED 0.7
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)nc1
InChIKey: DWKGLYKXNUIYDM-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 408.38, ALogP 3.07, HBA 6, HBD 2, PSA 98.83, QED 0.79
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: QIDZVQSSIOGZDK-QGZVFWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 462.35, ALogP 3.61, HBA 6, HBD 2, PSA 98.83, QED 0.66
Compound (SMILES): COc1ccc(C2(C)CCSC(N)=N2)cc1.Cl
InChIKey: MDHFYDBXUFADDU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 236.34, ALogP 2.36, HBA 4, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): Nc1nc(Cn2nnc(-c3ccccc3)n2)nc(Nc2ccccc2)n1
InChIKey: RNJSIAXYCCWTCI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor transfected in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 345.37, ALogP 1.9, HBA 9, HBD 2, PSA 120.32, QED 0.56
Compound (SMILES): CCOc1cccc2cc(C(=O)NCc3ccccn3)c(=N)oc12
InChIKey: WZFUWGODTRDSBO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor transfected in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 323.35, ALogP 2.64, HBA 5, HBD 2, PSA 88.21, QED 0.76
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: YTBYOWZWBDYLQF-WSQBEXMKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay in presence of 15% serum
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 577.53, ALogP 4.33, HBA 5, HBD 3, PSA 82.7, QED 0.48
Compound (SMILES): O=C(O)C[C@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: PLSLYOZGYCPTIL-HMXCVIKNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-induced proliferation of human SJSA1 cells assessed as EdU incorporation by High content screening assay in presence of 10% serum
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 434.32, ALogP 4.89, HBA 3, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): O=C(O)C[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: PLSLYOZGYCPTIL-CEWLAPEOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-induced proliferation of human SJSA1 cells assessed as EdU incorporation by High content screening assay in presence of 10% serum
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 434.32, ALogP 4.89, HBA 3, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): O=C(O)C[C@H]1C[C@@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: OMAPWASVHLHIRY-AGHHOFFYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay in presence of 15% serum
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 432.35, ALogP 5.55, HBA 2, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): O=C(O)C[C@@H]1C[C@@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: OMAPWASVHLHIRY-XJABCFGWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay in presence of 15% serum
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.35, ALogP 5.55, HBA 2, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CN1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1
InChIKey: ZOPUXVMFTFLAOX-ZRBLBEILSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 533.24, ALogP 6.23, HBA 2, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): COc1ccc(C[C@@H]2O[C@@H](c3ccc(Br)cc3)[C@@H](c3ccc(Br)cc3)N(C)C2=O)cc1
InChIKey: JQFPMGMYKYPPLI-VXNXHJTFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 545.27, ALogP 6.1, HBA 3, HBD 0, PSA 38.77, QED 0.39
Compound (SMILES): COc1cccc(C[C@@H]2O[C@@H](c3ccc(Br)cc3)[C@@H](c3ccc(Br)cc3)N(C)C2=O)c1
InChIKey: FCOPQZKTHYVUEK-VXNXHJTFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 545.27, ALogP 6.1, HBA 3, HBD 0, PSA 38.77, QED 0.39
Compound (SMILES): CCC[C@H](C(=O)O)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIKey: BPTXICQAEGSTHS-ZJSPYRCASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: HTRF2 Assay: As the potencies of the HDM2 inhibitors increased, an improved HTRF assay (HTRF2 assay) was developed. All assay conditions remained the same as described above, with the exception of the following changes in reagent concentrations: 0.2 nM GST-hMDM2 (1-188), 0.5 nM biotinylated-p53 (1-83), 0.18 nM SA-XLent, and 100 mM KF.
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 530.42, ALogP 6.64, HBA 3, HBD 1, PSA 66.84, QED 0.35
Compound (SMILES): CN1C(=O)CO[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: ZUYDNBDMQAEZPD-SJORKVTESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay in presence of 15% serum
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.22, ALogP 4.26, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): O=C1CO[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1CC1CC1
InChIKey: USNQYGDSTBFBSK-UXHICEINSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay in presence of 15% serum
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.28, ALogP 5.04, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CN1C(=O)CO[C@@H](c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1
InChIKey: HLEJTSIQXVTYDP-SJORKVTESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay in presence of 15% serum
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.22, ALogP 4.26, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): C=CC[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: GYOAZTPSRBBAKY-BDTNDASRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay in presence of 15% serum
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.35, ALogP 5.99, HBA 2, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): O=C1[C@H](CCO)O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1CC1CC1
InChIKey: BTFDOQOPNARQSS-HBMCJLEFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay in presence of 15% serum
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 420.34, ALogP 4.8, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): O=C(O)C[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: PLSLYOZGYCPTIL-TYPHKJRUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2-induced proliferation of human SJSA1 cells assessed as EdU incorporation by High content screening assay in presence of 10% serum
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.32, ALogP 4.89, HBA 3, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): CNCC[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: FODTWMGUVKCBDV-BDTNDASRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay in presence of 15% serum
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.38, ALogP 5.02, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): O=C(O)CC[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: RTDZBLVTLREENZ-NNWRFLSQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay in presence of 15% serum
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 448.35, ALogP 5.28, HBA 3, HBD 1, PSA 66.84, QED 0.63
Compound (SMILES): O=C(O)C[C@H]1O[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: PLSLYOZGYCPTIL-HLAWJBBLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+ compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 434.32, ALogP 4.89, HBA 3, HBD 1, PSA 66.84, QED 0.7