lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(Oc4ccccc4)cc3)C[C@@]21C
InChIKey: ILYNYASOCAZUNY-LNAXGRFASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR expressed in CHO cells assessed as decrease in dexamethasone-stimulated alkaline phosphatase production by GRAF assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 478.63, ALogP 7.13, HBA 3, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: FQNRAIQUCSDYQF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of rat GlyT1
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 506.45, ALogP 2.4, HBA 5, HBD 1, PSA 96.02, QED 0.61
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)CC)(C(=O)N2CCOCC2)CC1
InChIKey: NSEVOTMLGZQAFF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.52, ALogP 0.19, HBA 5, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCN(C)C)ccc2[nH]1
InChIKey: BKDLAIFMKAORSS-YSURURNPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 386.43, ALogP 3.08, HBA 7, HBD 2, PSA 101.65, QED 0.35
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(O)c(C)c3)C[C@@]21C
InChIKey: ZEBLZCMTSQOFIG-DWFKVPPKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR expressed in CHO cells assessed as decrease in dexamethasone-stimulated alkaline phosphatase production by GRAF assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 416.56, ALogP 5.35, HBA 3, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)C2CC2)(C(=O)N2CCOCC2)CC1
InChIKey: ZOZXAAGULHVAOV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.53, ALogP 0.19, HBA 5, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): c1ccc2[nH]c(-c3n[nH]c4cc(-c5nnn[nH]5)ccc34)cc2c1
InChIKey: DYNFZWUFHJDQNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of autophosphorylation of Chek1 in NCI-H1299 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.31, ALogP 2.89, HBA 4, HBD 3, PSA 98.93, QED 0.47
Compound (SMILES): COCCCO/N=C/c1c(N)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIKey: YSMSWYULVKNYGX-NUGSKGIGSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.39, ALogP 3.17, HBA 7, HBD 2, PSA 107.64, QED 0.36
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(-c6nnn[nH]6)ccc45)cc3c2)CC1
InChIKey: CRORYKZRUAIGSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of autophosphorylation of Chek1 in NCI-H1299 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.5, ALogP 2.56, HBA 6, HBD 3, PSA 122.48, QED 0.39
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(C#N)ccc45)cc3c2)CC1
InChIKey: PHMSPIZKLQNZQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of autophosphorylation of Chek1 in NCI-H1299 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.47, ALogP 3.25, HBA 4, HBD 2, PSA 91.81, QED 0.55
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)c(C)c3)C[C@@]21C
InChIKey: CXHCCXWTWCTAPK-DQFOBABISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR expressed in CHO cells assessed as decrease in dexamethasone-stimulated alkaline phosphatase production by GRAF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 430.59, ALogP 5.66, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Br)(Br)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: HKQZJTMBURTLFB-OPKBHZIBSA-J
Target: Ectonucleoside triphosphate diphosphohydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5MY95
Assay: Inhibition of human NTPDase 8 expressed in COS7 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 719.11, ALogP 1.19, HBA 13, HBD 6, PSA 247.12, QED 0.14
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIKey: VZPXDCIISFTYOM-UHFFFAOYSA-K
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): CCSc1nc(N)nc(-c2ccccc2)n1
InChIKey: UMHVGNHYSDRNNN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant adenosine A1 receptor
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 232.31, ALogP 2.23, HBA 5, HBD 1, PSA 64.69, QED 0.82
Compound (SMILES): COc1ccc(-c2cccc(-c3nc(N)nc(SC)n3)c2)cn1
InChIKey: ZEZVHWWBCFDUHN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant adenosine A1 receptor
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 325.4, ALogP 2.91, HBA 7, HBD 1, PSA 86.81, QED 0.74
Compound (SMILES): CSc1nc(N)nc(-c2cccc(-c3ccc4[nH]ccc4c3)c2)n1
InChIKey: LXETVWABBHSXHN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant adenosine A1 receptor
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 333.42, ALogP 3.99, HBA 5, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): N#Cc1cnc2ccc(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: HFOOHVUKODGHBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.82, ALogP 4.98, HBA 5, HBD 3, PSA 89.42, QED 0.45
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1N
InChIKey: BEDLZHWQNOIFFN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant adenosine A1 receptor
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 289.31, ALogP 4.01, HBA 3, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccccc2Cl)cc(-c2ccccc2)nc1N
InChIKey: DOTFDSKMEYTLRC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant adenosine A1 receptor
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 305.77, ALogP 4.52, HBA 3, HBD 1, PSA 62.7, QED 0.76
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)cc(C2CC2)nc1N
InChIKey: QPYANFLUOHWHOF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant adenosine A1 receptor
Measurement: Ki = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 253.28, ALogP 3.22, HBA 3, HBD 1, PSA 62.7, QED 0.89
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)nc(N)c2C#N)cc1
InChIKey: ADSZRHDJWBZORK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant adenosine A1 receptor
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 285.35, ALogP 4.18, HBA 3, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): COc1cc(-c2cc(-c3ccc(O)cc3)nc(N)c2C#N)ccc1O
InChIKey: WQBPXJSWOBGZJK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant adenosine A1 receptor
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 333.35, ALogP 3.29, HBA 6, HBD 3, PSA 112.39, QED 0.68
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1N
InChIKey: DTFPADSQKJTDTO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant adenosine A1 receptor
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 305.77, ALogP 4.52, HBA 3, HBD 1, PSA 62.7, QED 0.76
Compound (SMILES): N#Cc1c(-c2ccc(Cl)c(Cl)c2)cc(-c2cccnc2)nc1N
InChIKey: GYJDRNKSYOJANZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant adenosine A1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.2, ALogP 4.57, HBA 4, HBD 1, PSA 75.59, QED 0.74
Compound (SMILES): CCOc1cc(-c2cc(-c3ccc(O)cc3)nc(N)c2C#N)ccc1O
InChIKey: IWPRRVSKUNQSTO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant adenosine A1 receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 347.37, ALogP 3.68, HBA 6, HBD 3, PSA 112.39, QED 0.66
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2Cl)nc1N
InChIKey: PPNTZGRFYNKJDB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant adenosine A1 receptor
Measurement: Ki = 1744 nM (pChEMBL 5.760000228881836)
Descriptors: MW 340.21, ALogP 5.18, HBA 3, HBD 1, PSA 62.7, QED 0.7
Compound (SMILES): N#Cc1c(N)nc2c(c1-c1ccc(F)cc1)CCC2
InChIKey: ODNMTXWVAZKNSM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 253.28, ALogP 2.83, HBA 3, HBD 1, PSA 62.7, QED 0.85
Compound (SMILES): Fc1ccc(CNc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1
InChIKey: SVNVSTDRFRAKND-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant adenosine A1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.31, ALogP 4.91, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): Fc1ccc(CNc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1
InChIKey: PQDOHPTXMGWBDW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 353.34, ALogP 4.98, HBA 4, HBD 1, PSA 37.81, QED 0.67
Compound (SMILES): C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1
InChIKey: YNHJECZULSZAQK-LWQDQPMZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human topoisomerase-1 expressed in baculovirus infected sf9 cells using supercoiled pBS SK(+) DNA as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 614.75, ALogP 11.32, HBA 2, HBD 2, PSA 57.36, QED 0.21
Compound (SMILES): O=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIKey: HHDUMDVQUCBCEY-LWQDQPMZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human topoisomerase-1 expressed in baculovirus infected sf9 cells using supercoiled pBS SK(+) DNA as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: EC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 790.79, ALogP 10.12, HBA 6, HBD 6, PSA 206.56, QED 0.09
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(NCc3ccc(F)cc3)n2)c1
InChIKey: MZTFCUSRGDDALU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 377.34, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.64
Compound (SMILES): Fc1ccc(CNc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: ZXRJQUVTVUVZRP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 381.76, ALogP 5.57, HBA 3, HBD 1, PSA 37.81, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)ccc(Cl)c2F)(C(=O)N2CCOCC2)CC1
InChIKey: YUFQMZCSIOBQBB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of rat GlyT1
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 507.99, ALogP 2.03, HBA 5, HBD 1, PSA 96.02, QED 0.57
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)cccc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: YCYMPOZYBIQGNA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of rat GlyT1
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 490, ALogP 1.89, HBA 5, HBD 1, PSA 96.02, QED 0.63
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2cc(F)c(Cl)cc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: XNFMTXLXXPJFKM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of rat GlyT1
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 524.44, ALogP 2.54, HBA 5, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)cccc2F)(C(=O)N2CCOCC2)CC1
InChIKey: WKLZKJYSZDDISC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.54, ALogP 1.38, HBA 5, HBD 1, PSA 96.02, QED 0.65
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), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of rat GlyT1
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 385.47, ALogP 4.06, HBA 7, HBD 1, PSA 73.34, QED 0.67
Compound (SMILES): COC(=O)COc1ccc(Oc2ncc(C#CC(C)NC(C)=O)s2)cc1
InChIKey: BISBOKFFSZCPOT-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
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), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 313.23, ALogP 4.12, HBA 2, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC(=O)O)cc2)s1
InChIKey: UTUQNWIFQKBUHV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
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), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 341.28, ALogP 4.62, HBA 2, HBD 1, PSA 46.33, QED 0.76
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), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
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), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
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): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCCCN(C)C)cc2)s1
InChIKey: JSQPEJPAPPZMEL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 372.45, ALogP 2.98, HBA 6, HBD 1, PSA 69.68, QED 0.82
Compound (SMILES): Cc1ccc2ccc3ccc(C)nc3c2n1
InChIKey: IYRGXJIJGHOCFS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
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), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
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), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
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), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
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), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 19480 nM (pChEMBL 4.710000038146973)
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), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
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), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
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), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 358.46, ALogP 3.85, HBA 5, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC3CCCC3)cc2)s1
InChIKey: VRAXRLXICUHWFA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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: Inhibition of CGRP-induced cAMP production in E10 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
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: Inhibition of CGRP-induced cAMP production in E10 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
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: 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 = 251.19 nM (pChEMBL 6.599999904632568)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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: Inhibition of CGRP-induced cAMP production in E10 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 388.3, ALogP 2.67, HBA 5, HBD 1, PSA 75.87, QED 0.63
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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: Inhibition of CGRP-induced cAMP production in E10 cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
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: Inhibition of CGRP-induced cAMP production in E10 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 18 nM (pChEMBL 7.75)
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), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 451.35, ALogP 3.89, HBA 6, HBD 1, PSA 88.76, QED 0.56
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: Inhibition of CGRP-induced cAMP production in E10 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
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: Inhibition of CGRP-induced cAMP production in E10 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.54, ALogP 3.96, HBA 9, HBD 0, PSA 103.44, QED 0.4
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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: Inhibition of CGRP-induced cAMP production in E10 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 273.16, ALogP 3.2, HBA 2, HBD 1, PSA 46.33, QED 0.8
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
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: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2856 nM (pChEMBL 5.539999961853027)
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: Inhibition of CGRP-induced cAMP production in E10 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 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): 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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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: Inhibition of CGRP-induced cAMP production in E10 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Inhibition of CGRP-induced cAMP production in E10 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
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 type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 149.21, ALogP 0.11, HBA 3, HBD 3, PSA 63.32, QED 0.49
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 type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
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: Inhibition of CGRP-induced cAMP production in E10 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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: Inhibition of CGRP-induced cAMP production in E10 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 494.56, ALogP 3.4, HBA 5, HBD 2, PSA 85.77, QED 0.65