lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1CC[C@H]1C2CCCN1C(=O)c1cn(C)c2ccccc12
InChIKey: UHIDIMBWIAJJQY-UGNFMNBCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 374.48, ALogP 4.52, HBA 3, HBD 0, PSA 34.47, QED 0.66
Compound (SMILES): O=C(c1ccc(O)c(F)c1)N1CCCC2c3ccccc3CC[C@@H]21
InChIKey: HCUZXAALNJSULB-DAFXYXGESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 325.38, ALogP 3.87, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): Cc1nc2ccc(C(=O)N3CCCC4c5ccccc5CC[C@@H]43)cc2[nH]1
InChIKey: OHDDDRULDPYJAE-ZYZRXSCRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 345.45, ALogP 4.21, HBA 2, HBD 1, PSA 48.99, QED 0.72
Compound (SMILES): Nc1ccc(C(=O)N2CCCC3c4ccccc4CC[C@@H]32)cc1Cl
InChIKey: SIFBLFPDTSIMLQ-CVMIBEPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 340.85, ALogP 4.26, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCCC4c5ccccc5CC[C@@H]43)cc2[nH]1
InChIKey: WTLKMMJUXOMADS-CVMIBEPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 346.43, ALogP 3.48, HBA 3, HBD 2, PSA 75.01, QED 0.71
Compound (SMILES): O=C(c1ccc2ncsc2c1)N1CCCC2c3ccccc3CC[C@@H]21
InChIKey: PUNRQEUIOUJJLX-NNBQYGFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1112 nM (pChEMBL 5.949999809265137)
Descriptors: MW 348.47, ALogP 4.63, HBA 3, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): O=C(c1ccc(Cl)c(O)c1)N1CCCC2c3ccccc3CC[C@@H]21
InChIKey: QKSGQFJURMZWEC-DAFXYXGESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 2095 nM (pChEMBL 5.679999828338623)
Descriptors: MW 341.84, ALogP 4.38, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCCC2c3ccccc3CC[C@@H]21
InChIKey: SKMLBEXAWAAONO-CVMIBEPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 347.42, ALogP 3.19, HBA 2, HBD 2, PSA 68.96, QED 0.71
Compound (SMILES): Cn1cnc2ccc(C(=O)N3CCCC4c5ccccc5CC[C@@H]43)cc21
InChIKey: TWQVKEXSMJKFOA-IJHRGXPZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 345.45, ALogP 3.91, HBA 3, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): Nc1cc(C(=O)N2CCCC3c4ccccc4CC[C@@H]32)ccc1F
InChIKey: NINJZUNQYYUQPJ-CVMIBEPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1337 nM (pChEMBL 5.869999885559082)
Descriptors: MW 324.4, ALogP 3.74, HBA 2, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): O=C(c1ccn2ccnc2c1)N1CCCC2c3ccccc3CC[C@@H]21
InChIKey: QDZYPNKWWFRYLQ-GGYWPGCISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 2871 nM (pChEMBL 5.539999961853027)
Descriptors: MW 331.42, ALogP 3.67, HBA 3, HBD 0, PSA 37.61, QED 0.68
Compound (SMILES): O=C(c1ccc2[nH]ncc2c1)N1CCCC2c3ccccc3CC[C@@H]21
InChIKey: KWYKSMXBVKWBOZ-IJHRGXPZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 331.42, ALogP 3.9, HBA 2, HBD 1, PSA 48.99, QED 0.74
Compound (SMILES): CC1(C)C(=O)Nc2ccc(C(=O)N3CCCC4c5ccccc5CC[C@@H]43)cc21
InChIKey: LEOUBWWDMKISSF-ZYZRXSCRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.48, ALogP 4.25, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): Nc1ccc(C(=O)N2CCCC3c4ccccc4CC[C@@H]32)cc1
InChIKey: HSVNIXYVLYCGJN-GGYWPGCISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 306.41, ALogP 3.6, HBA 2, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)N1CCCC2c3ccccc3CC[C@@H]21
InChIKey: XNPHAPJCCCFELC-QWAKEFERSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 330.43, ALogP 4.5, HBA 1, HBD 1, PSA 36.1, QED 0.7
Compound (SMILES): O=C(c1c[nH]c2ccccc12)N1CCCC2c3ccccc3CC[C@@H]21
InChIKey: VMCCUEXLCRYCPI-ZYZRXSCRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 330.43, ALogP 4.5, HBA 1, HBD 1, PSA 36.1, QED 0.7
Compound (SMILES): O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCCC2c3ccccc3CC[C@@H]21
InChIKey: PJDILBAYBUSUDB-PKHIMPSTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 376.28, ALogP 5.03, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): O=C(c1ccc2nn[nH]c2c1)N1CCCC2c3ccccc3CC[C@@H]21
InChIKey: YIZOWVCFUAOCJR-CVMIBEPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 332.41, ALogP 3.29, HBA 3, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): Cn1cc(C(=O)N2CCCC3c4ccccc4CC[C@@H]32)c2ccccc21
InChIKey: BKTZGVWAEIGTTL-YSYXNDDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 344.46, ALogP 4.51, HBA 2, HBD 0, PSA 25.24, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCCC3c4ccccc4CC[C@@H]32)cc1O
InChIKey: FXVOMXUBBMUTDL-ZVAWYAOSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 337.42, ALogP 3.74, HBA 3, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): O=C(c1ccc(O)c(Cl)c1)N1CCCC2c3ccccc3CC[C@@H]21
InChIKey: JXGQKLMBTDWKCZ-DAFXYXGESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 341.84, ALogP 4.38, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): Nc1cc(C(=O)N2CCCC3c4ccccc4CC[C@@H]32)ccc1Cl
InChIKey: LMVIQGMXPNRWGP-CVMIBEPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 340.85, ALogP 4.26, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)N2CCCC3c4ccccc4CC[C@@H]32)cc1N
InChIKey: HMLVQSOUVUQPHF-IJHRGXPZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 320.44, ALogP 3.91, HBA 2, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): COc1cc(C(=O)N2CCCC3c4ccccc4CC[C@@H]32)ccc1N
InChIKey: LTXRPOBCQFNLHM-NNBQYGFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 336.44, ALogP 3.61, HBA 3, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): Nc1ccc(C(=O)N2CCCC3c4ccccc4CC[C@@H]32)cc1F
InChIKey: HAGVHIRYZFBABM-CVMIBEPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 324.4, ALogP 3.74, HBA 2, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): O=C(c1ccc2[nH]c(=O)cnc2c1)N1CCCC2c3ccccc3CC[C@@H]21
InChIKey: SGSWRERAECMGHN-OZBJMMHXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1971 nM (pChEMBL 5.710000038146973)
Descriptors: MW 359.43, ALogP 3.26, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): Cn1cc(C(=O)N2CCCC3c4cccc(O)c4CC[C@@H]32)c2ccccc21
InChIKey: SASQKHSTARPTCJ-MRNPHLECSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 360.46, ALogP 4.22, HBA 3, HBD 1, PSA 45.47, QED 0.71
Compound (SMILES): O=C(c1ccc2nc[nH]c2c1)N1CCCC2c3ccc(Cc4ccccc4)cc3CC[C@@H]21
InChIKey: OSLRZRZKFUCTJA-WKDCXCOVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1338 nM (pChEMBL 5.869999885559082)
Descriptors: MW 421.54, ALogP 5.49, HBA 2, HBD 1, PSA 48.99, QED 0.48
Compound (SMILES): O=C(c1ccc2[nH]cnc2c1)N1CCCC2c3ccc(CC4CCCCC4)cc3CC[C@@H]21
InChIKey: YTXXPNPHAFZZJR-WKDCXCOVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 2058 nM (pChEMBL 5.690000057220459)
Descriptors: MW 427.59, ALogP 6.02, HBA 2, HBD 1, PSA 48.99, QED 0.56
Compound (SMILES): O=C(c1ccc2nc[nH]c2c1)N1CCCC2c3c(CO)cccc3CC[C@@H]21
InChIKey: XEFJFMWODFSFDD-OZBJMMHXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 2067 nM (pChEMBL 5.679999828338623)
Descriptors: MW 361.45, ALogP 3.39, HBA 3, HBD 2, PSA 69.22, QED 0.74
Compound (SMILES): COc1ccc(Cc2cccc3c2C2CCCN(C(=O)c4ccc5[nH]cnc5c4)[C@H]2CC3)cc1
InChIKey: VFUOTBTUJHQZEI-WKDCXCOVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1625 nM (pChEMBL 5.789999961853027)
Descriptors: MW 451.57, ALogP 5.5, HBA 3, HBD 1, PSA 58.22, QED 0.45
Compound (SMILES): CC1(C)C[C@H]2C(CCCN2C(=O)c2ccc3[nH]cnc3c2)c2ccccc21
InChIKey: CQGCKSUZPDACJW-LFABVHOISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 359.47, ALogP 4.63, HBA 2, HBD 1, PSA 48.99, QED 0.69
Compound (SMILES): NC(=O)c1cccc2c1C1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@H]1CC2
InChIKey: KDARCXVCYJVKRM-FUBQLUNQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 8854 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.44, ALogP 3, HBA 3, HBD 2, PSA 92.08, QED 0.72
Compound (SMILES): N#Cc1cccc2c1C1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@H]1CC2
InChIKey: WFYSWLWKXATBLB-OZBJMMHXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 356.43, ALogP 3.77, HBA 3, HBD 1, PSA 72.78, QED 0.72
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)CC[C@H]2C3CCCN2C(=O)c2ccc3[nH]cnc3c2)cc1
InChIKey: SHEWJCRDVMPXER-WKDCXCOVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1319 nM (pChEMBL 5.880000114440918)
Descriptors: MW 453.54, ALogP 5.7, HBA 4, HBD 1, PSA 67.45, QED 0.43
Compound (SMILES): N#Cc1ccc2c(c1)C1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@@H]1CC2
InChIKey: SALMMXSVEDSOHE-FBLFFUNLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 2255 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.43, ALogP 3.77, HBA 3, HBD 1, PSA 72.78, QED 0.72
Compound (SMILES): N#Cc1ccc2c(c1)C1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@H]1CC2
InChIKey: SALMMXSVEDSOHE-LFABVHOISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 356.43, ALogP 3.77, HBA 3, HBD 1, PSA 72.78, QED 0.72
Compound (SMILES): Cc1ccc(Oc2cccc3c2C2CCCN(C(=O)c4ccc5nc[nH]c5c4)[C@H]2CC3)nn1
InChIKey: YVOIINCBUXLHAW-BPARTEKVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 439.52, ALogP 4.79, HBA 5, HBD 1, PSA 84, QED 0.5
Compound (SMILES): O=C(c1ccc2[nH]cnc2c1)N1CCCC2c3ccccc3C[C@@H]21
InChIKey: PJOXCTCDMCPNMB-CVMIBEPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 317.39, ALogP 3.51, HBA 2, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): O=C(c1ccc2nc[nH]c2c1)N1CCC[C@@H]2c3ccccc3C[C@@H]21
InChIKey: PJOXCTCDMCPNMB-APWZRJJASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 317.39, ALogP 3.51, HBA 2, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): O=C(c1ccc2nc[nH]c2c1)N1CCC[C@H]2c3ccccc3C[C@H]21
InChIKey: PJOXCTCDMCPNMB-QFBILLFUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1033 nM (pChEMBL 5.989999771118164)
Descriptors: MW 317.39, ALogP 3.51, HBA 2, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): NC(=O)c1ccc(C(=O)N2CCCC3c4ccccc4C[C@@H]32)cc1
InChIKey: KENLLAIVNIZOJP-ZVAWYAOSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 320.39, ALogP 2.73, HBA 2, HBD 1, PSA 63.4, QED 0.92
Compound (SMILES): O=C(c1ccc2[nH]cnc2c1)N1CCCC2c3cc(Br)ccc3C[C@@H]21
InChIKey: YAVZBBIRVYJSEO-FUBQLUNQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 396.29, ALogP 4.27, HBA 2, HBD 1, PSA 48.99, QED 0.67
Compound (SMILES): O=C(O)c1ccc2c(c1)C1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@H]1C2
InChIKey: VYOVVIHUSBRLIU-FUBQLUNQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1252 nM (pChEMBL 5.900000095367432)
Descriptors: MW 361.4, ALogP 3.21, HBA 3, HBD 2, PSA 86.29, QED 0.73
Compound (SMILES): O=C(O)c1ccc2c(c1)C[C@H]1C2CCCN1C(=O)c1ccc2nc[nH]c2c1
InChIKey: DZQZQBDVSLCHJB-CVMIBEPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 3523 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.4, ALogP 3.21, HBA 3, HBD 2, PSA 86.29, QED 0.73
Compound (SMILES): NC(=O)c1ccc2c(c1)C1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@H]1C2
InChIKey: JSCUBNUNKHFKPC-FUBQLUNQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 360.42, ALogP 2.61, HBA 3, HBD 2, PSA 92.08, QED 0.74
Compound (SMILES): CNC(=O)c1ccc2c(c1)C[C@H]1C2CCCN1C(=O)c1ccc2nc[nH]c2c1
InChIKey: CBNQMPGBOVSDLI-OZBJMMHXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 374.44, ALogP 2.87, HBA 3, HBD 2, PSA 78.09, QED 0.72
Compound (SMILES): O=C(c1ccc2[nH]cnc2n1)N1CCCC2c3ccccc3C[C@@H]21
InChIKey: CLBLGXDOMJVUOH-JRZJBTRGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 3119 nM (pChEMBL 5.510000228881836)
Descriptors: MW 318.38, ALogP 2.9, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): O=C(c1ccc2[nH]c(=O)sc2c1)N1CCCC2c3ccccc3C[C@@H]21
InChIKey: NCCLTCBQMWNGTR-LWKPJOBUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 350.44, ALogP 3.53, HBA 3, HBD 1, PSA 53.17, QED 0.73
Compound (SMILES): O=C(c1ccc2nccn2c1)N1CCCC2c3ccccc3C[C@@H]21
InChIKey: RHYYFDUMZKOWPJ-ZVAWYAOSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 317.39, ALogP 3.28, HBA 3, HBD 0, PSA 37.61, QED 0.69
Compound (SMILES): CC[C@]12CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@@H]1CCc1ccccc12
InChIKey: DMFFSBZFOUFDQX-FYYLOGMGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 359.47, ALogP 4.46, HBA 2, HBD 1, PSA 48.99, QED 0.73
Compound (SMILES): N#Cc1ccc2c(c1)C1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@H]1C2
InChIKey: VVZNCSHIBODHMZ-FZCLLLDFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 342.4, ALogP 3.38, HBA 3, HBD 1, PSA 72.78, QED 0.74
Compound (SMILES): N#Cc1ccc2c(c1)[C@H]1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@H]1C2
InChIKey: VVZNCSHIBODHMZ-UZLBHIALSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 342.4, ALogP 3.38, HBA 3, HBD 1, PSA 72.78, QED 0.74
Compound (SMILES): N#Cc1ccc2c(c1)[C@@H]1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@@H]1C2
InChIKey: VVZNCSHIBODHMZ-OXJNMPFZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 342.4, ALogP 3.38, HBA 3, HBD 1, PSA 72.78, QED 0.74
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCCC4c5ccccc5C[C@@H]43)cc2s1
InChIKey: LHTMBWOHTNBLDC-LWKPJOBUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1458 nM (pChEMBL 5.840000152587891)
Descriptors: MW 349.46, ALogP 3.82, HBA 4, HBD 1, PSA 59.22, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)N2CCCC3c4ccccc4C[C@@H]32)cc1O
InChIKey: PRHWFJOIOYOIBO-ZVAWYAOSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1561 nM (pChEMBL 5.809999942779541)
Descriptors: MW 307.39, ALogP 3.65, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): COc1ccc(C(=O)N2CCCC3c4ccccc4C[C@@H]32)cc1N
InChIKey: OGMHQPVECOPTQD-DAFXYXGESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 322.41, ALogP 3.22, HBA 3, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): Cc1cc2cc(C(=O)N3CCCC4c5ccccc5C[C@@H]43)ccc2[nH]1
InChIKey: KHWMGRISTVXPQI-QWAKEFERSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 330.43, ALogP 4.42, HBA 1, HBD 1, PSA 36.1, QED 0.7
Compound (SMILES): Cn1c(=O)[nH]c2cc(C(=O)N3CCCC4c5ccccc5C[C@@H]43)ccc21
InChIKey: XOTGUYBYWPDVDS-CVMIBEPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 2658 nM (pChEMBL 5.579999923706055)
Descriptors: MW 347.42, ALogP 2.81, HBA 3, HBD 1, PSA 58.1, QED 0.74
Compound (SMILES): O=C(c1ccc2cc[nH]c2c1)N1CCCC2c3ccccc3C[C@@H]21
InChIKey: RXGGTZYZOYSILS-IJHRGXPZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 316.4, ALogP 4.11, HBA 1, HBD 1, PSA 36.1, QED 0.72
Compound (SMILES): O=C1Cc2cc(C(=O)N3CCCC4c5ccccc5C[C@@H]43)ccc2N1
InChIKey: CITNVHMXCZNQGG-NNBQYGFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 2077 nM (pChEMBL 5.679999828338623)
Descriptors: MW 332.4, ALogP 3.13, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): O=C1Cc2ccc(C(=O)N3CCCC4c5ccccc5C[C@@H]43)cc2N1
InChIKey: OVAOPADVAHYHNL-NNBQYGFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1795 nM (pChEMBL 5.75)
Descriptors: MW 332.4, ALogP 3.13, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): COc1cc(C#N)cc(OC)c1-c1csc2c(N(CC3CC3)CC3C4COCC43)c(OC)nn12
InChIKey: YSMVYFPFWQMRFZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 480.59, ALogP 4.07, HBA 9, HBD 0, PSA 81.25, QED 0.46
Compound (SMILES): CCCN(CC1C2COCC21)c1c(OC)nn2c(-c3c(OC)cc(C#N)cc3OC)csc12
InChIKey: MCMQBAVCXXNMTN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 468.58, ALogP 4.07, HBA 9, HBD 0, PSA 81.25, QED 0.47
Compound (SMILES): CCCCN(c1c(OC)nn2c(-c3c(OC)cc(C=O)cc3OC)csc12)C1CCOCC1
InChIKey: YNCOILMFNVVFLC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 473.6, ALogP 4.69, HBA 9, HBD 0, PSA 74.53, QED 0.4
Compound (SMILES): CCCCN(c1c(SC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)C1CCOCC1
InChIKey: TVEJLCRITDUULY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 505.71, ALogP 5.73, HBA 9, HBD 0, PSA 57.46, QED 0.31
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CC4=CCOCC4)CC4CC4)c(OC)nn23)c(OC)c1
InChIKey: RXCOTSDFFSLRCM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 499.63, ALogP 4.8, HBA 9, HBD 0, PSA 66.69, QED 0.35
Compound (SMILES): CCCCN(c1c(OC)nn2c(-c3c(OC)cc(COC(C)C)cc3OC)csc12)C1CCOCC1
InChIKey: GOWLXJCATDBHLX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 517.69, ALogP 5.8, HBA 9, HBD 0, PSA 66.69, QED 0.3
Compound (SMILES): CCc1sc2c(NC(=O)C3(O)CC3)c(OC)nn2c1-c1c(OC)cc(COC)cc1OC
InChIKey: NKFLEHUEOAHIFI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 461.54, ALogP 3.26, HBA 9, HBD 2, PSA 103.55, QED 0.5
Compound (SMILES): O=C1N(Cc2cccc3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: VIOJTUUTJMPSRP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 436.56, ALogP 5.19, HBA 4, HBD 0, PSA 49.33, QED 0.44
Compound (SMILES): O=C1N(Cc2cccc3c2OCCO3)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: IPMCDCHOUVXMRQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 444.54, ALogP 3.81, HBA 6, HBD 0, PSA 67.79, QED 0.61
Compound (SMILES): O=C1N(Cc2cccc(-c3cccnc3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: CWYFTFBSOGXBMH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 463.59, ALogP 5.1, HBA 5, HBD 0, PSA 62.22, QED 0.42
Compound (SMILES): O=C1N(Cc2ccc3ccccc3c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: RGPJPIXAOXPJFM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 436.56, ALogP 5.19, HBA 4, HBD 0, PSA 49.33, QED 0.44
Compound (SMILES): O=C1N(Cc2ccc3c(c2)OCO3)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: ONVQIMRWQOAOKB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.51, ALogP 3.77, HBA 6, HBD 0, PSA 67.79, QED 0.63
Compound (SMILES): O=C1N(Cc2cccc3c2OCO3)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: KJCKVHGVQQWMCK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 430.51, ALogP 3.77, HBA 6, HBD 0, PSA 67.79, QED 0.63
Compound (SMILES): O=C1N(Cc2ccccc2)CCCC12CCN(c1nc3ccccc3[nH]1)CC2
InChIKey: JGQMNLQDUUXCLD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 374.49, ALogP 3.97, HBA 3, HBD 1, PSA 52.23, QED 0.75
Compound (SMILES): O=C1N(Cc2cccc3ccccc23)CCCC12CCN(c1nc3ccccc3[nH]1)CC2
InChIKey: QVQBRELNCAXZCF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 424.55, ALogP 5.13, HBA 3, HBD 1, PSA 52.23, QED 0.5
Compound (SMILES): Cn1c(N2CCC3(CCCN(Cc4cccc5ccccc45)C3=O)CC2)nc2ccccc21
InChIKey: NCTTZLPSBICNBE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 6101 nM (pChEMBL 5.210000038146973)
Descriptors: MW 438.58, ALogP 5.14, HBA 4, HBD 0, PSA 41.37, QED 0.44
Compound (SMILES): Cc1cc2c(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)cccc2[nH]1
InChIKey: SKLKXAKXZQKETK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 439.56, ALogP 4.83, HBA 4, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): O=C1N(Cc2cccc(C(F)(F)F)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: PCRQKFMWHPQKKH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 1378 nM (pChEMBL 5.860000133514404)
Descriptors: MW 454.5, ALogP 5.06, HBA 4, HBD 0, PSA 49.33, QED 0.56
Compound (SMILES): Cc1cccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1
InChIKey: JVQBNXYNNZDXQF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 400.53, ALogP 4.35, HBA 4, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): Cc1cc(C)cc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1
InChIKey: TWSRMFCCEFUHAK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 414.55, ALogP 4.66, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): Cc1cccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1C
InChIKey: ZNFONBUCVIDRIG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 414.55, ALogP 4.66, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): COc1cccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1OC
InChIKey: CHOSDPFKVBBAJD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 446.55, ALogP 4.06, HBA 6, HBD 0, PSA 67.79, QED 0.59
Compound (SMILES): Cc1ccccc1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O
InChIKey: COSQMAQWPCHUOS-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.53, ALogP 4.35, HBA 4, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): Cc1ccc(C)c(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1
InChIKey: QOAKHLCNBPPPDU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 414.55, ALogP 4.66, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): O=C1N(Cc2cccc3cccnc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: JSRKOBGHJZTKOT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 437.55, ALogP 4.59, HBA 5, HBD 0, PSA 62.22, QED 0.47
Compound (SMILES): O=C1N(Cc2cccc(-c3ccccc3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: DHBHYLLJTLRILL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 462.6, ALogP 5.71, HBA 4, HBD 0, PSA 49.33, QED 0.39
Compound (SMILES): O=C1N(Cc2ccccc2C(F)(F)F)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: LAZFQQSOMFUUKF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 4481 nM (pChEMBL 5.349999904632568)
Descriptors: MW 454.5, ALogP 5.06, HBA 4, HBD 0, PSA 49.33, QED 0.56
Compound (SMILES): O=C1N(Cc2ccc(C(F)(F)F)cc2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: FCXXOWPTWKBPCU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 454.5, ALogP 5.06, HBA 4, HBD 0, PSA 49.33, QED 0.56
Compound (SMILES): O=C1N(Cc2ccc3c(c2)OCCO3)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: SHTZMNFYPOZYOQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 444.54, ALogP 3.81, HBA 6, HBD 0, PSA 67.79, QED 0.61
Compound (SMILES): Cn1ccc2c(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)cccc21
InChIKey: UAJUSLHTLYNZMU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 439.56, ALogP 4.53, HBA 5, HBD 0, PSA 54.26, QED 0.47