lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]cnc1CNc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: OFPIRLSSVDUKQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.85, ALogP 5.29, HBA 5, HBD 3, PSA 89.42, QED 0.42
Compound (SMILES): Cc1c(CNc2ccc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)ncn1C
InChIKey: JYQVSVOKFMJLNQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.88, ALogP 5.3, HBA 6, HBD 2, PSA 78.56, QED 0.46
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: PWGWTYGIDUNELV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 472.01, ALogP 1.75, HBA 5, HBD 1, PSA 96.02, QED 0.65
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(Oc3ccccn3)cc2)s1
InChIKey: XUPMALNWTNXYSK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 379.44, ALogP 4, HBA 6, HBD 1, PSA 73.34, QED 0.68
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(Oc3nccs3)cc2)s1
InChIKey: ZZTVAUQUVGPPAR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 385.47, ALogP 4.06, HBA 7, HBD 1, PSA 73.34, QED 0.67
Compound (SMILES): O=C1C(Nc2ccccc2F)=C(Cl)C(=O)c2[nH]ncc21
InChIKey: SFTFPPBMKWFSMX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 activity assessed as decrease in GSK3 phosphorylation
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.67, ALogP 2.49, HBA 4, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): COC(=O)COc1ccc(Oc2ncc(C#CC(C)NC(C)=O)s2)cc1
InChIKey: BISBOKFFSZCPOT-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.42, ALogP 2.36, HBA 7, HBD 1, PSA 86.75, QED 0.62
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CCCC2)C2CC2)cc1Cl
InChIKey: RMFVUUNCYRECJD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 313.23, ALogP 4.12, HBA 2, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): O=C1C(Nc2cccc(F)c2)=C(Cl)C(=O)c2[nH]ncc21
InChIKey: MRXFSCPSMGCKHI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 activity assessed as decrease in GSK3 phosphorylation
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 291.67, ALogP 2.49, HBA 4, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): O=C1C(Nc2ccc(F)cc2)=C(Cl)C(=O)c2[nH]ncc21
InChIKey: QLTVTSNGXZNRRK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 activity assessed as decrease in GSK3 phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.67, ALogP 2.49, HBA 4, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): O=C1C(Nc2cc(F)cc(F)c2)=C(Cl)C(=O)c2[nH]ncc21
InChIKey: RJOZPPGJEJEEBT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 activity assessed as decrease in GSK3 phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.66, ALogP 2.63, HBA 4, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC(=O)O)cc2)s1
InChIKey: UTUQNWIFQKBUHV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.39, ALogP 2.27, HBA 6, HBD 2, PSA 97.75, QED 0.77
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=O)c2cc(Cl)c(N)c(Cl)c2)C1
InChIKey: XLNHYIWMMCYKBW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 341.28, ALogP 4.62, HBA 2, HBD 1, PSA 46.33, QED 0.76
Compound (SMILES): O=C1C(Nc2ccc(F)cc2F)=C(Cl)C(=O)c2[nH]ncc21
InChIKey: UAKRPNSDOOHCBN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 activity assessed as decrease in GSK3 phosphorylation
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.66, ALogP 2.63, HBA 4, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): CCOc1ccc(NC2=C(Cl)C(=O)c3[nH]ncc3C2=O)cc1
InChIKey: OXWUJMVMAWSPIX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 activity assessed as decrease in GSK3 phosphorylation
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 317.73, ALogP 2.75, HBA 5, HBD 2, PSA 84.08, QED 0.91
Compound (SMILES): O=C1C(Nc2ccc(C(F)(F)F)cc2)=C(Cl)C(=O)c2[nH]ncc21
InChIKey: UQNFSLKPDVTAOI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 activity assessed as decrease in GSK3 phosphorylation
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 341.68, ALogP 3.37, HBA 4, HBD 2, PSA 74.85, QED 0.88
Compound (SMILES): CN(C(=O)c1cc(Cl)c(N)c(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIKey: YKQHBKKDQMAMNG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 353.29, ALogP 4.62, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): CNC(=O)COc1ccc(Oc2ncc(C#CC(C)NC(C)=O)s2)cc1
InChIKey: FIHXFWIZLIHEDS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.43, ALogP 1.94, HBA 6, HBD 2, PSA 89.55, QED 0.76
Compound (SMILES): Nc1c(Cl)cc(C(=O)N2C3CC4CC(C3)CC2C4)cc1Cl
InChIKey: WOEHKTBKVZANJD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 325.24, ALogP 3.98, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): O=C1C(Nc2cccc(Br)c2)=C(Cl)C(=O)c2[nH]ncc21
InChIKey: ZHEBDDJFTMKUSE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 activity assessed as decrease in GSK3 phosphorylation
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 352.57, ALogP 3.11, HBA 4, HBD 2, PSA 74.85, QED 0.87
Compound (SMILES): Cc1cc(C)cc(SC2=C(Cl)C(=O)c3[nH]ncc3C2=O)c1
InChIKey: UPJUVYZDHRCPTE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 activity assessed as decrease in GSK3 phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.79, ALogP 3.65, HBA 4, HBD 1, PSA 62.82, QED 0.92
Compound (SMILES): O=C1C(Sc2ccc(Cl)c(Cl)c2)=C(Cl)C(=O)c2[nH]ncc21
InChIKey: SEKWQNCQDOUUGR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 activity assessed as decrease in GSK3 phosphorylation
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 359.62, ALogP 4.34, HBA 4, HBD 1, PSA 62.82, QED 0.87
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCCCN(C)C)cc2)s1
InChIKey: JSQPEJPAPPZMEL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.51, ALogP 3.14, HBA 6, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC3CCOC3)cc2)s1
InChIKey: YXYNZTFEXNUEGP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.45, ALogP 2.98, HBA 6, HBD 1, PSA 69.68, QED 0.82
Compound (SMILES): Nc1ccc(N)c2[nH]ncc12
InChIKey: HPDUOIDFHRYULE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 activity assessed as decrease in GSK3 phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 148.17, ALogP 0.73, HBA 3, HBD 3, PSA 80.72, QED 0.48
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C(=S)C2SC(=S)SC2C1=S
InChIKey: APKPIVAAWYXKLN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 activity assessed as decrease in GSK3 phosphorylation
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.52, ALogP 1.88, HBA 9, HBD 0, PSA 52.6, QED 0.54
Compound (SMILES): Cc1ccc2ccc3ccc(C)nc3c2n1
InChIKey: IYRGXJIJGHOCFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): Nc1c(Cl)cc(C(=O)N2CC3CC2CN(Cc2ccccc2)C3)cc1Cl
InChIKey: KTVCMHBTZGVJNN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 390.31, ALogP 3.92, HBA 3, HBD 1, PSA 49.57, QED 0.81
Compound (SMILES): Nc1c(Cl)cc(C(=O)N2CCCN(Cc3ccccc3)CCC2)cc1Cl
InChIKey: KBTSJKVYWPZTCV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 392.33, ALogP 4.31, HBA 3, HBD 1, PSA 49.57, QED 0.79
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC3CCOC3)cc2)s1
InChIKey: IGZYPOHMVONKMC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 386.47, ALogP 3.23, HBA 6, HBD 1, PSA 69.68, QED 0.77
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CCCCC2)C2CC2)cc1Cl
InChIKey: QEQGDIDGXMCVHA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 327.26, ALogP 4.51, HBA 2, HBD 1, PSA 46.33, QED 0.83
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N(C(=O)c2cc(Cl)c(N)c(Cl)c2)C2CC2)CC1
InChIKey: WKSREMNMLHZFGS-BJHJDKERSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 399.32, ALogP 4.3, HBA 4, HBD 1, PSA 72.63, QED 0.59
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(S(=O)(=O)C(C)C)cc2)s1
InChIKey: QKRQUPPVQLAZBX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 392.5, ALogP 2.99, HBA 6, HBD 1, PSA 85.36, QED 0.79
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(CC(C)C)cc2)s1
InChIKey: AONYVAUCQWZHEB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 342.46, ALogP 4.01, HBA 4, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)NCc3ccccc3)CC2)cc1Cl
InChIKey: JFHKVGDMKYWULR-MAEOIBBWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 460.41, ALogP 5.06, HBA 3, HBD 2, PSA 75.43, QED 0.59
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC(=O)NC(C)C)cc2)s1
InChIKey: ZBQQOEGTDXJMGR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 387.46, ALogP 3.31, HBA 6, HBD 2, PSA 89.55, QED 0.77
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2cccc(Oc3ccccc3)c2)s1
InChIKey: BSQDXBXKJBPYCO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 378.45, ALogP 4.6, HBA 5, HBD 1, PSA 60.45, QED 0.66
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(C(=O)NC(C)C)cc2)s1
InChIKey: BWAQDBVRPHSOEK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.46, ALogP 2.95, HBA 5, HBD 2, PSA 80.32, QED 0.79
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)NCC3CCCCC3)CC2)cc1Cl
InChIKey: OLMCJWZDIBDVMD-MAEOIBBWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.45, ALogP 5.44, HBA 3, HBD 2, PSA 75.43, QED 0.55
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2cccc(OC(F)(F)F)c2)s1
InChIKey: WGRJFUSSLAVXMH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.35, ALogP 3.71, HBA 5, HBD 1, PSA 60.45, QED 0.83
Compound (SMILES): COc1ccccc1Oc1ncc(C#CC(C)NC(C)=O)s1
InChIKey: ZZNYIVNFVNXQNH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 2.82, HBA 5, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(C(=O)NCC(C)C)cc2)s1
InChIKey: YPDDZAHBJWMEHU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 385.49, ALogP 3.2, HBA 5, HBD 2, PSA 80.32, QED 0.75
Compound (SMILES): COC(=O)CN(C)C(=O)[C@H]1CC[C@@H](N(C(=O)c2cc(Cl)c(N)c(Cl)c2)C2CC2)CC1
InChIKey: DAEAJVPMQNJONR-XBXGTLAGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 456.37, ALogP 3.37, HBA 5, HBD 1, PSA 92.94, QED 0.52
Compound (SMILES): CCOc1ccccc1Oc1ncc(C#CC(C)NC(C)=O)s1
InChIKey: PYQCVMJFBMJPEN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.41, ALogP 3.21, HBA 5, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccccc2OC(C)C)s1
InChIKey: NLKYTXNYEUGZRJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.44, ALogP 3.6, HBA 5, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccccc2)s1
InChIKey: PFHFJQSRMNXWFZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.36, ALogP 2.81, HBA 4, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2cccc(OC(=O)NCC(C)C)c2)s1
InChIKey: OQDBHWKPSPNVFP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 401.49, ALogP 3.56, HBA 6, HBD 2, PSA 89.55, QED 0.72
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)NCC(=O)O)CC2)cc1Cl
InChIKey: PIVHVYCTSLIOPL-KLPPZKSPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.32, ALogP 2.94, HBA 4, HBD 3, PSA 112.73, QED 0.6
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(O)cc2)s1
InChIKey: JIXGDWCMXQIUEK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.36, ALogP 2.52, HBA 5, HBD 2, PSA 71.45, QED 0.85
Compound (SMILES): COc1ccc(Oc2ncc(C#CC(C)NC(C)=O)s2)cc1
InChIKey: DWXGJUAKEPHPJC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 2.82, HBA 5, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): CCOc1ccc(Oc2ncc(C#CC(C)NC(C)=O)s2)cc1
InChIKey: MMIUJCZQUWEPNG-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.41, ALogP 3.21, HBA 5, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)N3CCCC3)CC2)cc1Cl
InChIKey: AEMKILACVICPQY-OTVXOJSOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.37, ALogP 4.36, HBA 3, HBD 1, PSA 66.64, QED 0.73
Compound (SMILES): COc1cccc(Oc2ncc(C#CC(C)NC(C)=O)s2)c1
InChIKey: VGHBAXJSHXNMAW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 2.82, HBA 5, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): CCCOc1ccc(Oc2ncc(C#CC(C)NC(C)=O)s2)cc1
InChIKey: WMTXYBPCCTYHRF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 344.44, ALogP 3.6, HBA 5, HBD 1, PSA 60.45, QED 0.81
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2)s1
InChIKey: VAADNAYOWSONBT-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 358.46, ALogP 3.85, HBA 5, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): O=c1[nH]c2cc(Nc3ccc(F)cc3F)ccc2n1CC1CCCCC1
InChIKey: OXAPWQMWCQHKMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of Jnk2alpha2
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 357.4, ALogP 4.93, HBA 3, HBD 2, PSA 49.82, QED 0.7
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC3CCCC3)cc2)s1
InChIKey: VRAXRLXICUHWFA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 370.47, ALogP 4.13, HBA 5, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC3CCCCC3)cc2)s1
InChIKey: HHCDNHSSNVHILT-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.5, ALogP 4.52, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC3CCCC3)cc2)s1
InChIKey: RDEMHJMDZIOERT-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 384.5, ALogP 4.38, HBA 5, HBD 1, PSA 60.45, QED 0.75
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC3CCCCC3)cc2)s1
InChIKey: PPKWONNCNLJXHH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 398.53, ALogP 4.77, HBA 5, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): CCC(C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: WXXRNZHKHFPXPP-HSUQSKAJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 493.57, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.64
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccc2)c2ccccc21)Nc1ccc2c(c1)CC1(C2)NC(=O)NC1=O
InChIKey: PERWLMFLRFZYEH-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 467.49, ALogP 2.11, HBA 6, HBD 3, PSA 114.23, QED 0.4
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)[nH]c4ccccc43)cc1C2
InChIKey: CGVMXRNLZJBUJV-OAQYLSRUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 405.41, ALogP 0.99, HBA 5, HBD 3, PSA 116.3, QED 0.56
Compound (SMILES): COc1ccc(Oc2ncc(C#CC(C)NC(C)=O)s2)cc1OC
InChIKey: HJMLLICDESTGEB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.41, ALogP 2.83, HBA 6, HBD 1, PSA 69.68, QED 0.84
Compound (SMILES): COc1cc(OC)cc(Oc2ncc(C#CC(C)NC(C)=O)s2)c1
InChIKey: CGZVNLJRUPTWCJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.41, ALogP 2.83, HBA 6, HBD 1, PSA 69.68, QED 0.84
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C#N)s3)c2cc1OC
InChIKey: PYVMYBZZIWFCPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 459.45, ALogP 5.57, HBA 7, HBD 0, PSA 69.3, QED 0.38
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C1CC1)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)C(C3)C2
InChIKey: XGRHLBPSNKYHEK-NNJMJYJPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 505.59, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.62
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(-c4cc(F)cc(F)c4)c4ccccc43)cc1C2
InChIKey: MLXHPMSHFIOVTD-HHHXNRCGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 517.49, ALogP 2.73, HBA 6, HBD 2, PSA 105.44, QED 0.41
Compound (SMILES): C[C@@H]1CN(c2ccccn2)C[C@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: REVBKPSDCXGBNR-TXEJJXNPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 379.29, ALogP 3.71, HBA 4, HBD 1, PSA 62.46, QED 0.81
Compound (SMILES): CCOC(=O)CN1C[C@@H](C)N(C(=O)c2cc(Cl)c(N)c(Cl)c2)[C@@H](C)C1
InChIKey: KVZJRHSMJYVALC-PHIMTYICSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 388.3, ALogP 2.67, HBA 5, HBD 1, PSA 75.87, QED 0.63
Compound (SMILES): COc1cc2c(cc1OCCN1CCOCC1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C#N)s1
InChIKey: MJZWDFWUICERSZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant IKKepsilon by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 558.58, ALogP 5.28, HBA 9, HBD 0, PSA 81.77, QED 0.28
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CCC1)C(C3)C2
InChIKey: YBLQVVARSOXHTM-DRQKDHDASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 505.59, ALogP 2.94, HBA 5, HBD 2, PSA 91.56, QED 0.64
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(-c4ccccn4)c4ccccc43)cc1C2
InChIKey: BZGALMKCNIYKHV-AREMUKBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 482.5, ALogP 1.84, HBA 7, HBD 2, PSA 118.33, QED 0.43
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(-c4nccs4)c4ccccc43)cc1C2
InChIKey: SXMSIUHHVAMQCA-XMMPIXPASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 488.53, ALogP 1.91, HBA 8, HBD 2, PSA 118.33, QED 0.43
Compound (SMILES): COc1ccccc1N1C[C@@H](C)N(C(=O)c2cc(Cl)c(N)c(Cl)c2)[C@@H](C)C1
InChIKey: MCGVBZPHMZCELG-BETUJISGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 408.33, ALogP 4.32, HBA 4, HBD 1, PSA 58.8, QED 0.77
Compound (SMILES): CCOC(=O)c1cccnc1N1C[C@@H](C)N(C(=O)c2cc(Cl)c(N)c(Cl)c2)[C@@H](C)C1
InChIKey: OQNSPRXHGRSXHD-BETUJISGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 451.35, ALogP 3.89, HBA 6, HBD 1, PSA 88.76, QED 0.56
Compound (SMILES): COc1cc2c(cc1OCCCO)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C#N)s1
InChIKey: LXHBSNWDSKZOSV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant IKKepsilon by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 503.5, ALogP 5.33, HBA 8, HBD 1, PSA 89.53, QED 0.31
Compound (SMILES): COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4C(F)(F)F)c(C#N)s3)c2cc1OC
InChIKey: ZBDAQPLOODCBHP-CYBMUJFWSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant IKKepsilon by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.48, ALogP 6.13, HBA 7, HBD 0, PSA 69.3, QED 0.34
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(C4CCOC4)c4ccccc43)cc1C2
InChIKey: PDUHSGWCDRILIB-IXXGTQFESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.51, ALogP 1.42, HBA 7, HBD 2, PSA 114.67, QED 0.55
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(-c4cnsc4)c4ccccc43)cc1C2
InChIKey: OHTRBNZFHDDORN-XMMPIXPASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 488.53, ALogP 1.91, HBA 8, HBD 2, PSA 118.33, QED 0.43
Compound (SMILES): C[C@@H]1CN(c2ncccc2N)C[C@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: IQEKKNIHTWIEQT-PHIMTYICSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 394.31, ALogP 3.29, HBA 5, HBD 2, PSA 88.48, QED 0.76
Compound (SMILES): C[C@@H]1C[C@H](n2c(=O)oc3ccccc32)CCN1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: HXIKSCJQFMRVPJ-DGCLKSJQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.3, ALogP 4.35, HBA 5, HBD 1, PSA 81.47, QED 0.63
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC
InChIKey: LDTAHRLHGHFHKP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B (unknown origin)
Measurement: IC50 > 5320 nM (pChEMBL 5.27400016784668)
Descriptors: MW 469.54, ALogP 3.96, HBA 9, HBD 0, PSA 103.44, QED 0.4
Compound (SMILES): COc1cc2ncn(-c3cc(OCCN4CCOCC4)c(C#N)s3)c2cc1OC
InChIKey: SMNBJSTVVSVRCC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant IKKepsilon by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.49, ALogP 2.69, HBA 9, HBD 0, PSA 81.77, QED 0.59
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CCCC1)C(C3)C2
InChIKey: DGTYTWGBTCSTOI-TZKYZTEESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 519.61, ALogP 3.33, HBA 5, HBD 2, PSA 91.56, QED 0.62
Compound (SMILES): COc1cccc(-n2c(=O)n(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)NC(=O)N3C)c3ccccc32)n1
InChIKey: OMSKTZUTIMPCDA-HHHXNRCGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 512.53, ALogP 1.85, HBA 8, HBD 2, PSA 127.56, QED 0.39
Compound (SMILES): C[C@@H]1CC(n2c(=O)oc3ccccc32)C[C@@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: QZRRAORQYWPWHA-VXGBXAGGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.32, ALogP 4.74, HBA 5, HBD 1, PSA 81.47, QED 0.59
Compound (SMILES): C[C@@H]1CC(N2CCNC2=O)C[C@@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: NRUOIYWARKEXLI-NXEZZACHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.3, ALogP 2.98, HBA 3, HBD 2, PSA 78.67, QED 0.77
Compound (SMILES): Nc1c(Cl)cc(C(=O)N2CCCCC2)cc1Cl
InChIKey: UWAXTHRVVZSQGM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.16, ALogP 3.2, HBA 2, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): COc1cc2ncn(-c3cc(O)c(C#N)s3)c2cc1OC
InChIKey: GOAXFSPVADHMNS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant IKKepsilon by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.33, ALogP 2.68, HBA 7, HBD 1, PSA 80.3, QED 0.8
Compound (SMILES): COc1cc2ncn(-c3cc(OCC4CC4)c(C#N)s3)c2cc1OC
InChIKey: XSCDXYWTPGIAGS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant IKKepsilon by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 355.42, ALogP 3.76, HBA 7, HBD 0, PSA 69.3, QED 0.67
Compound (SMILES): N#Cc1sc(-n2cnc3ccccc32)cc1OCc1ccccc1
InChIKey: MGYJYIOFISCNEH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant IKKepsilon by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.4, ALogP 4.54, HBA 5, HBD 0, PSA 50.84, QED 0.55
Compound (SMILES): CCC(C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2)N1CCCC(F)(F)C1
InChIKey: BZGXRUGRHXHQKS-IWGYBJIZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 384.47, ALogP 2.89, HBA 3, HBD 2, PSA 69.64, QED 0.76
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1c1ccccc1
InChIKey: UXFHZGKRWAEYAM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 3.19, HBA 2, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(-c4nccc(C(F)(F)F)n4)c4ccccc43)cc1C2
InChIKey: CBYMKRJSUMRSHK-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 551.49, ALogP 2.26, HBA 8, HBD 2, PSA 131.22, QED 0.37
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: QIIPLBRWXZECJB-DTORHVGOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 301.22, ALogP 3.98, HBA 2, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): Nc1c(Cl)cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1Cl
InChIKey: RPLUJXKPOYQZGI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.23, ALogP 3.95, HBA 4, HBD 1, PSA 62.46, QED 0.75
Compound (SMILES): COc1cc2ncn(-c3cc(OCCN4CCCCC4)c(C#N)s3)c2cc1OC
InChIKey: ATLIDRJLFLWZQT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant IKKepsilon by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.52, ALogP 3.84, HBA 8, HBD 0, PSA 72.54, QED 0.59
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccc(C(N)=O)cc4)c(C#N)s3)c2cc1OC
InChIKey: KGBLKCGICNZWOS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant IKKepsilon by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.48, ALogP 3.65, HBA 8, HBD 1, PSA 112.39, QED 0.48
Compound (SMILES): CCC(C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)N1CCCC(F)(F)C1
InChIKey: JPMYVYXSNDIXGT-IWGYBJIZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.48, ALogP 2.29, HBA 3, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
InChIKey: JDOLPAMOKSAEMD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.31, ALogP 2.91, HBA 3, HBD 0, PSA 49.74, QED 0.64
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(-c4ncccn4)c4ccccc43)cc1C2
InChIKey: QXRGCQJNHIRGLS-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 483.49, ALogP 1.24, HBA 8, HBD 2, PSA 131.22, QED 0.42
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(-c4cnccn4)c4ccccc43)cc1C2
InChIKey: MLLMYNNPSHKYQO-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.49, ALogP 1.24, HBA 8, HBD 2, PSA 131.22, QED 0.42
Compound (SMILES): C[C@@H]1CN(c2ccc(C(F)(F)F)cn2)C[C@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: WXTCOPGFTLXKPA-PHIMTYICSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 447.29, ALogP 4.73, HBA 4, HBD 1, PSA 62.46, QED 0.68
Compound (SMILES): CC(C)(S)[C@@H](N)C(=O)O
InChIKey: VVNCNSJFMMFHPL-VKHMYHEASA-N
Target: Succinyl-diaminopimelate desuccinylase (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P44514
Assay: Inhibition of Haemophilus influenzae recombinant DapE
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 149.21, ALogP 0.11, HBA 3, HBD 3, PSA 63.32, QED 0.49
Compound (SMILES): COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C#N)s3)c2cc1OC
InChIKey: BZBMOPSPBONMHV-CYBMUJFWSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant IKKepsilon by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.92, ALogP 5.77, HBA 7, HBD 0, PSA 69.3, QED 0.38
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@H]3CC1C[C@@](O)(C2)C3)N1CCCCC1
InChIKey: QHTIJRCYQOYDKG-QVZPTTMKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of cortisol formation by fluorescent polarization immunoassay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 320.48, ALogP 2.31, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(C(F)(F)F)ccc1O
InChIKey: YLFMCMWKHSDUCT-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 362.23, ALogP 4.06, HBA 3, HBD 2, PSA 58.02, QED 0.64
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(-c4cncnc4)c4ccccc43)cc1C2
InChIKey: NRFBJAZUUUIQSC-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 483.49, ALogP 1.24, HBA 8, HBD 2, PSA 131.22, QED 0.42
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(C4CCS(=O)(=O)C4)c4ccccc43)cc1C2
InChIKey: MUJODSURWGPHBP-IXXGTQFESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 523.57, ALogP 0.82, HBA 8, HBD 2, PSA 139.58, QED 0.49
Compound (SMILES): O=C(N[C@H]1C2C[C@H]3CC1C[C@@](O)(C2)C3)C1(N2CCCCC2)CC1
InChIKey: CEZQNMXBDYZVET-NIYRFRDPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 318.46, ALogP 2.06, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): O=C(N[C@H]1C2C[C@@H]3CC1C[C@](O)(C2)C3)C1(N2CCCCC2)CC1
InChIKey: CEZQNMXBDYZVET-VWOQGHHKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 318.46, ALogP 2.06, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@H]3CC1C[C@@](C(=O)O)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: RVIKUVQZTJUNNT-HGYLWUCXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 494.56, ALogP 3.4, HBA 5, HBD 2, PSA 85.77, QED 0.65
Compound (SMILES): O=C(N[C@H]1C2C[C@H]3CC1C[C@@](C(=O)O)(C2)C3)C1(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1
InChIKey: DVRJUYYCTLYDFA-LYGRSXDVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 492.54, ALogP 3.15, HBA 5, HBD 2, PSA 85.77, QED 0.66
Compound (SMILES): O=C(N[C@H]1C2C[C@@H]3CC1C[C@](C(=O)O)(C2)C3)C1(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1
InChIKey: DVRJUYYCTLYDFA-XJWUCTIFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 492.54, ALogP 3.15, HBA 5, HBD 2, PSA 85.77, QED 0.66
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@H]3CC1C[C@@](C(N)=O)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: CLHMYBJIOZXCEX-HGYLWUCXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 493.57, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.66
Compound (SMILES): NC(=O)[C@]12CC3C[C@H](CC(C1)[C@@H]3NC(=O)C1(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC1)C2
InChIKey: TZQSUCROPTURHG-LYGRSXDVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 491.56, ALogP 2.55, HBA 5, HBD 2, PSA 91.56, QED 0.66
Compound (SMILES): NC(=O)[C@]12CC3C[C@H](CC(C1)[C@H]3NC(=O)C1(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC1)C2
InChIKey: TZQSUCROPTURHG-XJWUCTIFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 491.56, ALogP 2.55, HBA 5, HBD 2, PSA 91.56, QED 0.66
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)Nc1ccc2c(c1)CCC1(C2)NC(=O)NC1=O
InChIKey: RUQMDYOVMKHCKF-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 406.4, ALogP 1.3, HBA 6, HBD 3, PSA 122.44, QED 0.57
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)Nc1ccc2c(c1)CC1(C2)NC(=O)NC1=O
InChIKey: JVOMOSNNTNWHME-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 392.37, ALogP 0.91, HBA 6, HBD 3, PSA 122.44, QED 0.57
Compound (SMILES): CSC(=S)NCc1c[nH]c2ccccc12
InChIKey: QYKQWFZDEDFELK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibitory activity against human IDO
Measurement: Ki = 97700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 236.37, ALogP 2.91, HBA 2, HBD 2, PSA 27.82, QED 0.79
Compound (SMILES): CCC(C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: VUJKPYBHOITRIE-HSUQSKAJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 494.56, ALogP 3.4, HBA 5, HBD 2, PSA 85.77, QED 0.63