lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)n1cnc2c(Nc3ncccn3)nc(Cl)nc21
InChIKey: AFPMXBBQYXHQCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ncccn2)c2ncn(C(C)C)c2n1
InChIKey: CLTIRFBQVYXMKS-LLVKDONJSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccncc2)c2ncn(C(C)C)c2n1
InChIKey: NCBDOQFSGNRAHL-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2ccncc2)c2ncn(C(C)C)c2n1
InChIKey: NCBDOQFSGNRAHL-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ccncc2)c2ncn(C(C)C)c2n1
InChIKey: SVBJNUDKKXGVHI-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2ccncc2)c2ncn(C(C)C)c2n1
InChIKey: SVBJNUDKKXGVHI-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC(C)n1c(C(CO)CO)nc2c(Nc3cccnc3)ncnc21
InChIKey: MKLNVNFIBKVSOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 328.38, ALogP 1.61, HBA 8, HBD 3, PSA 108.98, QED 0.63
Compound (SMILES): CC(C)n1cnc2c(Nc3ccncc3)nc(Cl)nc21
InChIKey: XHQWRFBWWQYEAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 288.74, ALogP 3.2, HBA 6, HBD 1, PSA 68.52, QED 0.75
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: ASRWRMWLFZMROI-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: ASRWRMWLFZMROI-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: VMSMVRDDPGJMQF-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: VMSMVRDDPGJMQF-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(Nc3cccnc3)nc(Cl)nc21
InChIKey: SHGWYRLLDXZMHQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 288.74, ALogP 3.2, HBA 6, HBD 1, PSA 68.52, QED 0.75
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2ccccn2)c2ncn(C(C)C)c2n1
InChIKey: PFPRIUSIEYKHLZ-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccccn2)c2ncn(C(C)C)c2n1
InChIKey: PFPRIUSIEYKHLZ-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2ccccn2)c2ncn(C(C)C)c2n1
InChIKey: SZQLGGOIDGLQBH-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ccccn2)c2ncn(C(C)C)c2n1
InChIKey: SZQLGGOIDGLQBH-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(Nc3ccccn3)nc(Cl)nc21
InChIKey: HDYWXTKTEYTFNQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins by scintillation counting
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 288.74, ALogP 3.2, HBA 6, HBD 1, PSA 68.52, QED 0.75
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(C)c3ccccc23)cc(C)c1Cl
InChIKey: XYIJQMZUCQCNMO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 371.86, ALogP 5.16, HBA 3, HBD 1, PSA 51.46, QED 0.61
Compound (SMILES): Cn1c(C(=O)O)c(CCCOc2cccc3ccccc23)c2ccccc21
InChIKey: WDWZXNZFJUGMSF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 359.43, ALogP 5.04, HBA 3, HBD 1, PSA 51.46, QED 0.49
Compound (SMILES): Cc1c(C(=O)O)oc2c(C)cccc12
InChIKey: KUEJSYJMMRPGTH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 102000 nM (pChEMBL 3.990000009536743)
Descriptors: MW 190.2, ALogP 2.75, HBA 2, HBD 1, PSA 50.44, QED 0.75
Compound (SMILES): Cc1ccc2c(C)c(C(=O)O)oc2c1C
InChIKey: VJKQDNBXKMSKKV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 214000 nM (pChEMBL 3.6700000762939453)
Descriptors: MW 204.22, ALogP 3.06, HBA 2, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): Cc1cccc2c(-c3ccccc3)c(C(=O)O)[nH]c12
InChIKey: OSOLISRTJWBBIW-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl-xL (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki > 1000000 nM (pChEMBL 3)
Descriptors: MW 251.28, ALogP 3.84, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): Cc1cc(OCCC(=O)O)cc(C)c1Cl
InChIKey: OEIJOSOCXFPJQX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 228.67, ALogP 2.81, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): c1ccc2c(CSc3ncn[nH]3)cccc2c1
InChIKey: ULTUFXIBAOPILK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 241.32, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): O=C(O)c1sc2ccccc2c1CCCOc1cccc2ccccc12
InChIKey: WEKMYYBVUYSISQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 362.45, ALogP 5.76, HBA 3, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): O=C(O)c1oc2ccccc2c1CCCOc1cccc2ccccc12
InChIKey: XCFJIAWXXGRBEJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 346.38, ALogP 5.3, HBA 3, HBD 1, PSA 59.67, QED 0.48
Compound (SMILES): Cc1ccc2c(Cl)c(C(=O)O)sc2c1
InChIKey: KWGVHWHFCFSQAZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 226.68, ALogP 3.56, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1cnn[nH]1
InChIKey: KNZRWRDSESFSHQ-VPKVUBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 560, ALogP 3.07, HBA 8, HBD 1, PSA 128.31, QED 0.49
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1ncn[nH]1
InChIKey: XTXCNHNANZALFA-VPKVUBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 560, ALogP 3.07, HBA 8, HBD 1, PSA 128.31, QED 0.49
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1ncc[nH]1
InChIKey: NLGAWGAZPPANQI-NVVBAYIOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 559.01, ALogP 3.67, HBA 7, HBD 1, PSA 115.42, QED 0.49
Compound (SMILES): O=C(O)CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: ZPMAVVZDYBVVFM-VPKVUBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 550.99, ALogP 2.97, HBA 7, HBD 1, PSA 124.04, QED 0.56
Compound (SMILES): O=S(=O)(CCO)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: RRGXJPZFCIIKFN-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537, ALogP 2.88, HBA 7, HBD 1, PSA 106.97, QED 0.58
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)CC(F)(F)F
InChIKey: ZJPZMPHSVPDESN-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 574.97, ALogP 4.45, HBA 6, HBD 0, PSA 86.74, QED 0.47
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIKey: OWLJBJDBXDCLSB-VHFSOBRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 560.95, ALogP 4.41, HBA 6, HBD 0, PSA 86.74, QED 0.5
Compound (SMILES): CCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: WVWQKOCHURDLCA-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.53
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)c(C#N)c3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: OPPMCPZQRYQBQO-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 522.55, ALogP 2.61, HBA 8, HBD 0, PSA 134.32, QED 0.58
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(F)c(F)c3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JTAZCTOJXHUDNF-FPSMJMQUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 508.51, ALogP 3.14, HBA 6, HBD 0, PSA 86.74, QED 0.46
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: MLWGZDGBSJDMEV-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 497.54, ALogP 2.74, HBA 7, HBD 0, PSA 110.53, QED 0.62
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Br)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: OEDGPKOJXFRUSK-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 551.43, ALogP 3.63, HBA 6, HBD 0, PSA 86.74, QED 0.56
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: DGRSGSKYRNNKNH-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 540.53, ALogP 3.89, HBA 6, HBD 0, PSA 86.74, QED 0.54
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: WWKKOAKRYQQEBT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of N-terminal His6-tagged human TNKS1 (1091 to 1325 amino acid residues) after 60 mins by autoparsylation assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.48, ALogP 3.76, HBA 5, HBD 3, PSA 113.18, QED 0.4
Compound (SMILES): COc1cc2cc(NC(=O)[C@H]3CCC[C@@H](NCc4ccccc4)C3)c(=O)oc2cc1OC
InChIKey: UGTGSTDFYWUXNH-PKOBYXMFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine butyrylcholinesterase using butyrylthiocholine as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 436.51, ALogP 4.1, HBA 6, HBD 2, PSA 89.8, QED 0.54
Compound (SMILES): COc1ccc2c(c1O)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4
InChIKey: PQECCKIOFCWGRJ-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.36, ALogP 2.79, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): COc1ccc2c(c1OC(C)=O)CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: GLRJJXPRWYHFGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of dopamine-induced calcium flux preincubated for 60 mins at 37 degC followed by 15 mins incubation under room temperature and subsequent dopamine addition measured after 20 secs for 100 secs by calcium-4 dye based FLIPR assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 367.4, ALogP 3, HBA 6, HBD 0, PSA 57.23, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)Oc2c(OC)ccc3c2CN2CCc4cc5c(cc4C2C3)OCO5)ccc1OC(C)=O
InChIKey: YGVKBBMLEFBXOS-WEVVVXLNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of dopamine-induced calcium flux preincubated for 60 mins at 37 degC followed by 15 mins incubation under room temperature and subsequent dopamine addition measured after 20 secs for 100 secs by calcium-4 dye based FLIPR assay
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 543.57, ALogP 4.63, HBA 9, HBD 0, PSA 92.76, QED 0.25
Compound (SMILES): COc1ccc2c(c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4
InChIKey: OCHYIOQLUNYHOD-IMBIOGTGSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 cells preincubated for 1 hr before LPS addition measured after 5 hrs
Measurement: IC50 = 38.59 nM (pChEMBL 7.409999847412109)
Descriptors: MW 487.51, ALogP 0.26, HBA 10, HBD 4, PSA 130.31, QED 0.48
Compound (SMILES): COc1ccc2c(c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CN1CCc3cc4c(cc3[C@H]1C2)OCO4
InChIKey: OCHYIOQLUNYHOD-YWXKLJOMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of dopamine-induced calcium flux preincubated for 60 mins at 37 degC followed by 15 mins incubation under room temperature and subsequent dopamine addition measured after 20 secs for 100 secs by calcium-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.51, ALogP 0.26, HBA 10, HBD 4, PSA 130.31, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3ccc(OC)c(O)c3CN1CC2
InChIKey: DKBYSDUFSXFXMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of dopamine-induced calcium flux preincubated for 60 mins at 37 degC followed by 15 mins incubation under room temperature and subsequent dopamine addition measured after 20 secs for 100 secs by calcium-4 dye based FLIPR assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1ccc2c(c1OC)CN1CCc3cc(O)c(O)cc3C1C2
InChIKey: HNESGTKRCNCDKX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of dopamine-induced calcium flux preincubated for 60 mins at 37 degC followed by 15 mins incubation under room temperature and subsequent dopamine addition measured after 20 secs for 100 secs by calcium-4 dye based FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.83
Compound (SMILES): O=C(N[C@H](C(=O)Nc1cc(C(CO)NCc2ccccc2)ccc1C(=O)c1ccccc1)c1ccccc1)OCc1ccccc1
InChIKey: LKLJXPROGULUMH-HTIIIDOHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate by TR-FRET assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 613.71, ALogP 6.35, HBA 6, HBD 4, PSA 116.76, QED 0.12
Compound (SMILES): O=C(N[C@H](C(=O)Nc1cc(C(O)CNCc2ccccc2)ccc1C(=O)c1ccccc1)c1ccccc1)OCc1ccccc1
InChIKey: DZUXVCBPFLNAAX-HTIIIDOHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate by TR-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 613.71, ALogP 6.35, HBA 6, HBD 4, PSA 116.76, QED 0.12
Compound (SMILES): O=C(N[C@@H](C(=O)Nc1cc(C(O)CNCc2ccccc2)ccc1C(=O)c1ccccc1)c1ccccc1)OCc1ccccc1
InChIKey: DZUXVCBPFLNAAX-ICBMVRCQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 613.71, ALogP 6.35, HBA 6, HBD 4, PSA 116.76, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)COCC(=O)NCCOCCOCC(=O)NCC(=O)Nc1ccc(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O)C(C)C)cc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YQVMYZMFAIZTCM-YJBFICLLSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of [125I]-Tyr4-BBN from human GRPR overexpressed in human T47D cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 3240.75
Compound (SMILES): O=C1c2ccccc2N[C@H]2[C@H](O)c3ccccc3N12
InChIKey: JQCPIZLOHIHHFG-ZIAGYGMSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Uncompetitive inhibition of human recombinant IDO1 using L-tryptophan as substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.27, ALogP 2.13, HBA 3, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1
InChIKey: OLBJIULZJKWFBM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH expressed in Escherichia coli guaB using IMP as substrate incubated for 3 hrs in presence of NAD
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 323.35, ALogP 2.12, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@H]2[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: FXRLMRMXDKRAPG-NARDEVSZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: EC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 1136.49
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: BSPJDKCMFIPBAW-JPBGFCRCSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant His-tagged SAR-CoV-2 Main protease expressed in Escherichia coli BL21/DE3 using MCA-labeled substrate by FRET-based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 485.56, ALogP 0.54, HBA 7, HBD 5, PSA 171.13, QED 0.28
Compound (SMILES): O=C(NCC1CC1)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: NSYOWNMYXMUFHH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 459.35, ALogP 5.84, HBA 3, HBD 1, PSA 51.22, QED 0.46
Compound (SMILES): O=C(c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1)N1CCCC1
InChIKey: ZDUFQAJHKGKMQW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 459.35, ALogP 5.93, HBA 3, HBD 0, PSA 42.43, QED 0.46
Compound (SMILES): O=C(NC1CCC1)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: YRORDIALXSEBNJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 459.35, ALogP 5.98, HBA 3, HBD 1, PSA 51.22, QED 0.47
Compound (SMILES): CC(C)CNC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: SIDBKCIQXCEIJS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.36, ALogP 6.08, HBA 3, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): CCC(C)NC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: JSHKOWWOAAWJJF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.36, ALogP 6.23, HBA 3, HBD 1, PSA 51.22, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: SXONLDCVNFEQCH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.36, ALogP 6.23, HBA 3, HBD 1, PSA 51.22, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: AWFBHJQNBWSWAR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.36, ALogP 6.18, HBA 3, HBD 0, PSA 42.43, QED 0.4
Compound (SMILES): O=C(NC1CC2CCC1C2)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: AYUGSPUFYVWZLP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 499.41, ALogP 6.62, HBA 3, HBD 1, PSA 51.22, QED 0.4
Compound (SMILES): NC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: WCTJTYALDQBUBV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.26, ALogP 4.8, HBA 3, HBD 1, PSA 65.21, QED 0.64
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: LQPMZZIIOKLZQG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 579.86, ALogP 6.47, HBA 5, HBD 1, PSA 85.36, QED 0.26
Compound (SMILES): O=C(NS(=O)(=O)c1cc(Cl)ccc1Cl)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: BPZOEMKYRIFPIG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 614.31, ALogP 7.12, HBA 5, HBD 1, PSA 85.36, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cccc(Cc3cc(Cl)ccc3OCc3ccc(Cl)cc3F)n2)cc1
InChIKey: NVPDIBBYSPFSSM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 559.45, ALogP 6.12, HBA 5, HBD 1, PSA 85.36, QED 0.28
Compound (SMILES): CCCS(=O)(=O)NC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: JAGMAGAJWLPFFE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 511.4, ALogP 5.17, HBA 5, HBD 1, PSA 85.36, QED 0.43
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: LDFRXJWXVDCNFQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 614.31, ALogP 7.12, HBA 5, HBD 1, PSA 85.36, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: XILJDMHVCGVOES-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.44, ALogP 3.71, HBA 5, HBD 1, PSA 78.43, QED 0.65
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: CKIBNNYWZAXTRH-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 469.47, ALogP 3.39, HBA 5, HBD 1, PSA 78.43, QED 0.62
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C#N)cc4)C4=C(OC[C@@H]23)C(F)(F)C=CC4=O)NS1(=O)=O
InChIKey: UTKNCPXIXJKKPY-INEWRBNHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 538.59, ALogP 2.63, HBA 7, HBD 1, PSA 130.4, QED 0.63
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C#N)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O
InChIKey: PUMIRGMFFVZSOY-QOJWIFNCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 522.6, ALogP 3.39, HBA 6, HBD 1, PSA 113.33, QED 0.66
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)C4=C(OC[C@@H]23)C(F)(F)C=CC4=O)NS1(=O)=O
InChIKey: OPSGVFWFNWOKAY-RSQVHZFPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 581.58, ALogP 3.77, HBA 6, HBD 1, PSA 106.61, QED 0.55
Compound (SMILES): O=C1C=CC(F)(F)C2=C1[C@]1(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC[C@@H](NS(=O)(=O)C3CC3)C[C@@H]1CO2
InChIKey: FXSNUTOVDYGLNG-PZPWOCDFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 567.55, ALogP 3.53, HBA 6, HBD 1, PSA 106.61, QED 0.55
Compound (SMILES): O=S(=O)(NC[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)C1CC1
InChIKey: QFKNPNBHMYPRLJ-SWHMAYCHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 565.58, ALogP 4.54, HBA 5, HBD 1, PSA 89.54, QED 0.52
Compound (SMILES): O=C1C=CC(F)(F)C2=C1[C@]1(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCC[C@@H](CNS(=O)(=O)C(F)(F)F)[C@@H]1CO2
InChIKey: ZJQQIWPRJMXYQZ-ODYMNIRHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 609.51, ALogP 4.13, HBA 6, HBD 1, PSA 106.61, QED 0.5
Compound (SMILES): CS(=O)(=O)CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C3=C(OC[C@@H]12)C(F)(F)C=CC3=O
InChIKey: RGRUYCOTOBGFGW-LFRPXUGBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 554.56, ALogP 4.13, HBA 6, HBD 0, PSA 94.58, QED 0.51
Compound (SMILES): CS(=O)(=O)CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: KCCOATMDUQWJPX-JKXTWKSPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 538.56, ALogP 4.9, HBA 5, HBD 0, PSA 77.51, QED 0.51
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)cc3)C3=C(OC[C@@H]12)C(F)(F)C=CC3=O
InChIKey: ZEUUJHBHDGAHNI-MDKPJZGXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 513.54, ALogP 1.97, HBA 8, HBD 0, PSA 127.6, QED 0.58
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C3=C(OC[C@@H]12)C(F)(F)C=CC3=O
InChIKey: IGLFNXVWTXJYRG-KNBMTAEXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 556.53, ALogP 3.12, HBA 7, HBD 0, PSA 103.81, QED 0.51
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)C3=C(OC[C@@H]12)C(F)(F)C=CC3=O
InChIKey: SXTJGJFKTKXPMX-KNBMTAEXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 522.98, ALogP 2.75, HBA 7, HBD 0, PSA 103.81, QED 0.59
Compound (SMILES): NCc1cnn(O)c1
InChIKey: SGFQVPARKZCZOT-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Agonist activity at human GABAA alpha3beta2gamma2S receptor expressed in TSA201 cells after 1 min by FLIPR assay
Measurement: EC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 113.12, ALogP -0.42, HBA 4, HBD 2, PSA 64.07, QED 0.49
Compound (SMILES): NCc1cnn(O)c1Cl
InChIKey: XLQSRTOHPZFYPV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at human GABAA alpha1beta2gamma2S receptor expressed in TSA201 cells after 1 min by FLIPR assay
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 147.56, ALogP 0.23, HBA 4, HBD 2, PSA 64.07, QED 0.56
Compound (SMILES): C[C@@H]1CN2CC(=O)Nc3ccc(cc3)C[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)NC(=O)[C@H](NS(=O)(=O)Cc3ccccc3)Cc3ccc(cc3)NC(=O)CN1C[C@@H]2C.O=C(O)C(F)(F)F
InChIKey: ILXNFZFJPGWGAV-NSDLUCIFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using CH3OCO-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 14042 nM (pChEMBL 4.849999904632568)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): C[C@H]1CN2CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N[C@H](C(=O)NCc3ccc(C(=N)N)cc3)Cc3ccc(cc3)NC(=O)CN1C[C@@H]2C.O=C(O)C(F)(F)F
InChIKey: ILXNFZFJPGWGAV-YBMCEFHMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using CH3OCO-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: AGWPISFQDMJINO-CZZGGHMTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using CH3OCO-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 807.98, ALogP 1.23, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCCN(CC3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: PAIBNCBSDJSBKP-FYGBZDAYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using CH3OCO-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 822, ALogP 1.62, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): C[C@H]1CN2CC(=O)Nc3ccc(cc3)C[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)NC(=O)[C@H](NS(=O)(=O)Cc3ccccc3)Cc3ccc(cc3)CNC(=O)CN1C[C@@H]2C.O=C(O)C(F)(F)F
InChIKey: ULKLAIIVICWYFS-YXKZONPNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using CH3OCO-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 836.03, ALogP 2.01, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: WMLLWXCYJMFXSU-LTJSBYPUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Trichoplusia ni BTI-TN-5B1-4 cells preincubated for 15 mins measured after 45 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)NC(=O)CN3CCN(CC3)CC(=O)Nc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: XBLBJCJDIRIFMO-LTJSBYPUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using CH3OCO-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: AUCAZZWPUGEUHN-LTJSBYPUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using CH3OCO-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 1803 nM (pChEMBL 5.739999771118164)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: OSLGPDHWDMEVAV-LTJSBYPUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using CH3OCO-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: RPXSHXJWFUDNDF-FYGBZDAYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Trichoplusia ni BTI-TN-5B1-4 cells preincubated for 15 mins measured after 45 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: PKFMLTOTRJKTIB-FYGBZDAYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using CH3OCO-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4cccc(c4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: YPEBQDSZJKJSGR-FYGBZDAYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using CH3OCO-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: OHHHKFISAUMLDW-CZZGGHMTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using CH3OCO-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 7357 nM (pChEMBL 5.130000114440918)
Descriptors: MW 807.98, ALogP 1.94, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: WZYRCJJNQVDXMC-MAVUKPMZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using CH3OCO-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 836.03, ALogP 2.72, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc3oc4c(c3c2)CCCC4)c2ccccc2c1=O
InChIKey: GMQDVIPGHXODOQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.44, ALogP 3.74, HBA 5, HBD 1, PSA 77.13, QED 0.58
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N2CCC(C(=O)O)CC2)=C[C@@H]1N
InChIKey: ICMSQBMEPIBUCO-PWRGDLIESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/1997(H3N2)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 401.42, ALogP -2.86, HBA 8, HBD 6, PSA 182.65, QED 0.27