lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccco1)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: XMOYAAVIEIXMBH-URLYPYJESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 219.28, ALogP 2.1, HBA 3, HBD 1, PSA 42.24, QED 0.77
Compound (SMILES): CNC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: HCZNYXWSHKDVMC-BRPSZJMVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 182.27, ALogP 0.37, HBA 2, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): CCCNC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: FEIJFKLKIQDCEV-URLYPYJESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 210.32, ALogP 1.15, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CC(C)NC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: SESASZSELWFBAR-URLYPYJESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 210.32, ALogP 1.15, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-YNTFGVKOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-ABIFROTESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-PEBLOWIWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-GEPGNKONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-AUXWQGHOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-WOOKNIGNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-SEZDTBSWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-NFTFJBJSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-BMNUFHGDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-HORUIINNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-YDYPAMBWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-QLEHZGMVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-AGVGLQIMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-PMUOWJKOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-SFXRXQKFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-IDWGSYCQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CC(=O)N1CC2CNCC2C1
InChIKey: JVTWFZWFTGAAGI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 154.21, ALogP -0.32, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): CCC(=O)N1CC2CNCC2C1
InChIKey: YERXBIUSFBYSAG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 168.24, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): CC(=O)N1CC2CNCC(C2)C1
InChIKey: KZGXXLRPBQODHL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 168.24, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CCC(=O)N1CC2CNCC(C2)C1
InChIKey: RPPABJHZNYUIDN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 182.27, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): COC(=O)N1CC2CNCC(C2)C1
InChIKey: MRSAIDFRTZWWBE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 184.24, ALogP 0.29, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): COC(=O)N1CC2CNCC2C1
InChIKey: HDLZINNMWOTETA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 170.21, ALogP -0.1, HBA 3, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): C/C(=N\Nc1nc(-c2ccccc2)cs1)c1cccnc1
InChIKey: XDEXSXZCSZRPSC-XDHOZWIPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 294.38, ALogP 4.04, HBA 5, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): C/C(=N/Nc1nc(-c2ccccc2)cs1)c1ccncc1
InChIKey: XYZOHIFSMWJKGX-UNOMPAQXSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 294.38, ALogP 4.04, HBA 5, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): C/C(=N\Nc1nc(-c2ccccc2)cs1)c1ccccn1
InChIKey: YNPDCRSCSRUBQT-XDHOZWIPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 294.38, ALogP 4.04, HBA 5, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): C/C(=N\Nc1nc(C)cs1)c1cccnc1
InChIKey: CGKLGNKTLRJLAM-NTEUORMPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 232.31, ALogP 2.68, HBA 5, HBD 1, PSA 50.17, QED 0.65
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5nc(-c6ccccc6)oc5C(F)(F)F)ccc4[nH]3)cc2)CC1
InChIKey: OTWNXWHEBKCAMK-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Induction of CYP2E1 (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.59, ALogP 7.9, HBA 5, HBD 3, PSA 121.11, QED 0.18
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5nc(-c6ccccc6Cl)oc5C(F)(F)F)ccc4[nH]3)cc2)CC1
InChIKey: FDLQQRHRNAZSPS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT-1 in mouse liver microsomes using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 623.03, ALogP 8.56, HBA 5, HBD 3, PSA 121.11, QED 0.17
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(C)=O)cc12
InChIKey: JKEDHQNDVWMJPW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using benzonyl-Phe-Val-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 365.39, ALogP 3.17, HBA 6, HBD 1, PSA 90.29, QED 0.72
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(=O)CC)cc12
InChIKey: WMTQOTNFTZMUKV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using benzonyl-Phe-Val-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 379.42, ALogP 3.56, HBA 6, HBD 1, PSA 90.29, QED 0.68
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(=O)C3CC3)cc12
InChIKey: ADRQRUHQDUYTFF-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibition of human pancreatic chymotrypsin using Suc-Ala-Ala-Pro-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 391.43, ALogP 3.56, HBA 6, HBD 1, PSA 90.29, QED 0.67
Compound (SMILES): O=S1(=O)N=C(NC23CC4CC(CC2C4)C3)O[C@H]2CCCC[C@H]21
InChIKey: JIYNZBBFPKEXSA-RGCZZKDASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 324.45, ALogP 2.18, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): CC(C)(NC1=NS(=O)(=O)[C@@H]2CCCC[C@@H]2O1)c1ccccc1
InChIKey: ZRXZBIAUUKTHTC-UONOGXRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 322.43, ALogP 2.54, HBA 4, HBD 1, PSA 67.76, QED 0.91
Compound (SMILES): O=S1(=O)N=C(N[C@@H](CO)c2ccccc2)O[C@H]2CCCC[C@H]21
InChIKey: SBEVCCCHDHAKND-MELADBBJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 324.4, ALogP 1.34, HBA 5, HBD 2, PSA 87.99, QED 0.88
Compound (SMILES): O=S1(=O)N=C(N[C@@H](CCO)c2ccccc2)O[C@H]2CCCC[C@H]21
InChIKey: KMQNGCXVSPSZTP-SOUVJXGZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 338.43, ALogP 1.73, HBA 5, HBD 2, PSA 87.99, QED 0.87
Compound (SMILES): O=S1(=O)N=C(N[C@@H](CCCO)c2ccccc2)O[C@H]2CCCC[C@H]21
InChIKey: OQWYKSJOBBOVOQ-HRCADAONSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 352.46, ALogP 2.12, HBA 5, HBD 2, PSA 87.99, QED 0.85
Compound (SMILES): CC1(C)OC(NC2CCCCC2)=NS(=O)(=O)C1(C)C
InChIKey: GRPZMDHUYUKYNP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 288.41, ALogP 2.18, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCCCC2)cc1OC[C@@H]1CCN1
InChIKey: RFMVQSVBLXBKFT-CDXLQEQJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 315.46, ALogP 2.8, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1
InChIKey: VFCGCLHYFQQSIR-JSWFFFCJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 317.43, ALogP 1.65, HBA 5, HBD 1, PSA 46.62, QED 0.83
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@H]2C[C@@H]2CCN2CCNCC2)cc1OC[C@@H]1CCN1
InChIKey: YSRJWSBCPLUSBO-JSWFFFCJSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 316.45, ALogP 1.22, HBA 5, HBD 2, PSA 49.42, QED 0.79
Compound (SMILES): CCOC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: VWXJBPIZEPMKGG-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 319.41, ALogP 2.06, HBA 5, HBD 2, PSA 72.48, QED 0.77
Compound (SMILES): CC(C)OC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: KFBVAZXOIODZST-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 333.43, ALogP 2.45, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc([C@@H]2C[C@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1
InChIKey: VFCGCLHYFQQSIR-RLOSDUHESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 317.43, ALogP 1.65, HBA 5, HBD 1, PSA 46.62, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ATSZDRLIFOUWGY-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Antagonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SHEP1 cells assessed as inhibition of carbamylcholine-induced 86Rb+ ion efflux preincubated for 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 276.38, ALogP 2.35, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: GGSYINSVAVQDCF-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.41, ALogP 2.74, HBA 4, HBD 1, PSA 43.38, QED 0.84
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 129.5 nM (pChEMBL 6.889999866485596)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): CCN1CCC[C@H]1COc1cncc([C@H]2C[C@@H]2CCOC)c1.O=C(O)C(F)(F)F
InChIKey: ZJKNZDMTSYSMKT-JSWFFFCJSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 167.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 304.43, ALogP 3.08, HBA 4, HBD 0, PSA 34.59, QED 0.74
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@H]2NC[C@@H]3C[C@@H]32)c1.O=C(O)C(F)(F)F
InChIKey: ZSXOWKFXNQNAGM-FWFXJFDKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 193.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 288.39, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.84
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-QCCPDHKASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 9475 nM (pChEMBL 5.019999980926514)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: LBACWBZHUHAXMN-UHMIWGKRSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SHEP1 cells assessed as stimulation of 86Rb+ ion efflux after 5 mins by liquid scintillation counting analysis
Measurement: EC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 276.38, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(O[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: VKZXKHMWQCHXSS-DBYOCMSQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 90.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 262.35, ALogP 1.96, HBA 4, HBD 1, PSA 43.38, QED 0.85
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-DGVZIRGRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 234.1 nM (pChEMBL 6.630000114440918)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): O=C(O)C(F)(F)F.OC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: JCSNUYYPZQHKKR-GYBQEXSMSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 233.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 234.3, ALogP 0.92, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): O=C(O)C(F)(F)F.OCCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: KDZMVGBLVIIUIT-UEWIHNIYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 211.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 262.35, ALogP 1.7, HBA 4, HBD 2, PSA 54.38, QED 0.79
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: JRUOBYWJRZGEGZ-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 276.34, ALogP 1.79, HBA 4, HBD 2, PSA 71.45, QED 0.79
Compound (SMILES): FC(F)(F)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: QUICBJAOUVXPFA-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 316.32, ALogP 2.85, HBA 4, HBD 1, PSA 43.38, QED 0.84
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5nc(-c6ccccc6C(F)(F)F)oc5C(F)(F)F)ccc4[nH]3)cc2)CC1
InChIKey: VISLLGQHEHMGGM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT-1 in mouse liver microsomes using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 656.58, ALogP 8.92, HBA 5, HBD 3, PSA 121.11, QED 0.15
Compound (SMILES): O=CN(O)[C@@H](CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: SEFFUKHXSNXXNA-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 502.52, ALogP 1.58, HBA 8, HBD 1, PSA 119.83, QED 0.3
Compound (SMILES): Cc1cc(COc2cnc(N3CCN(S(=O)(=O)C[C@@]4(C)NC(=O)NC4=O)CC3)nc2)on1
InChIKey: IKFFESJLELVFMG-GOSISDBHSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.49, ALogP -0.6, HBA 10, HBD 2, PSA 159.86, QED 0.51
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4cc(C(F)(F)F)no4)cn3)CC2)NC(=O)NC1=O
InChIKey: PVVGPDUDEJOIAA-QGZVFWFLSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.46, ALogP 0.11, HBA 10, HBD 2, PSA 159.86, QED 0.48
Compound (SMILES): CCc1cc(COc2cnc(N3CCN(S(=O)(=O)C[C@@]4(C)NC(=O)NC4=O)CC3)nc2)on1
InChIKey: QEDQJMCQDYBMTN-LJQANCHMSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 98907 nM (pChEMBL 4)
Descriptors: MW 479.52, ALogP -0.34, HBA 10, HBD 2, PSA 159.86, QED 0.48
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4ccc(C(F)(F)F)o4)cn3)CC2)NC(=O)NC1=O
InChIKey: VUNVHTRIAQAVIJ-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by electrophysiological assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 518.47, ALogP 0.72, HBA 9, HBD 2, PSA 146.97, QED 0.51
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4cnc(C#N)s4)cn3)CC2)NC(=O)NC1=O
InChIKey: INEQIZHJKBPXON-GOSISDBHSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.54, ALogP -0.57, HBA 11, HBD 2, PSA 170.51, QED 0.48
Compound (SMILES): CCCOc1ccc(OC2CCN(S(=O)(=O)C[C@@]3(C)NC(=O)NC3=O)CC2)cc1
InChIKey: PUMWDRFJNKAWSM-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 425.51, ALogP 1.25, HBA 6, HBD 2, PSA 114.04, QED 0.61
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ccccc4)cc3)CC2)NC(=O)NC1=O
InChIKey: HEKVSVDHQDDIEK-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 473.55, ALogP 2.04, HBA 6, HBD 2, PSA 114.04, QED 0.57
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ccc(S(C)(=O)=O)cc4)cc3)CC2)NC(=O)NC1=O
InChIKey: SYNSXJHFJAEBFU-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 551.64, ALogP 1.44, HBA 8, HBD 2, PSA 148.18, QED 0.45
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ccc(C#N)cc4)cc3)CC2)NC(=O)NC1=O
InChIKey: PSLRKUXEVFQKIV-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 498.56, ALogP 1.91, HBA 7, HBD 2, PSA 137.83, QED 0.53
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4cccc(C#N)c4)cc3)CC2)NC(=O)NC1=O
InChIKey: UUVAUHUMINHXNV-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 498.56, ALogP 1.91, HBA 7, HBD 2, PSA 137.83, QED 0.53
Compound (SMILES): COc1ccc(COc2ccc(OC3CCN(S(=O)(=O)C[C@@]4(C)NC(=O)NC4=O)CC3)cc2)cc1
InChIKey: KOMMTFBIYYINQN-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 503.58, ALogP 2.05, HBA 7, HBD 2, PSA 123.27, QED 0.5
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ccc(F)cc4)cc3)CC2)NC(=O)NC1=O
InChIKey: QTGLBCRCOSPUMG-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 491.54, ALogP 2.18, HBA 6, HBD 2, PSA 114.04, QED 0.55
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4cccc(F)c4)cc3)CC2)NC(=O)NC1=O
InChIKey: BIHFFXMAAJBXAB-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 491.54, ALogP 2.18, HBA 6, HBD 2, PSA 114.04, QED 0.55
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ccncc4)cc3)CC2)NC(=O)NC1=O
InChIKey: JZZAWBZYLOHRQP-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 474.54, ALogP 1.43, HBA 7, HBD 2, PSA 126.93, QED 0.55
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4cccnc4)cc3)CC2)NC(=O)NC1=O
InChIKey: IDSFPGOHXLYSBI-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 474.54, ALogP 1.43, HBA 7, HBD 2, PSA 126.93, QED 0.55
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ccccn4)cc3)CC2)NC(=O)NC1=O
InChIKey: JHHVLAYNAWPINK-JOCHJYFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.54, ALogP 1.43, HBA 7, HBD 2, PSA 126.93, QED 0.55
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4cscn4)cc3)CC2)NC(=O)NC1=O
InChIKey: SXPZZTMIBGJPCR-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 480.57, ALogP 1.49, HBA 8, HBD 2, PSA 126.93, QED 0.55
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4cnsn4)cc3)CC2)NC(=O)NC1=O
InChIKey: HGHQBSHHIZJUCO-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 481.56, ALogP 0.89, HBA 9, HBD 2, PSA 139.82, QED 0.53
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ccc(C(F)(F)F)o4)cc3)CC2)NC(=O)NC1=O
InChIKey: PUGYNRMGOHDNQM-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 531.51, ALogP 2.65, HBA 7, HBD 2, PSA 127.18, QED 0.5
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4ccc(F)cc4)cn3)CC2)NC(=O)NC1=O
InChIKey: QJVAYGYFNIIDHO-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 478.51, ALogP 0.24, HBA 8, HBD 2, PSA 133.83, QED 0.54
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4cccc(C#N)c4)cn3)CC2)NC(=O)NC1=O
InChIKey: PKCWEIUDUFDFAG-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 485.53, ALogP -0.02, HBA 9, HBD 2, PSA 157.62, QED 0.51
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4ccc(S(C)(=O)=O)cc4)cn3)CC2)NC(=O)NC1=O
InChIKey: VSJFQUSZEQOOSY-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 538.61, ALogP -0.49, HBA 10, HBD 2, PSA 167.97, QED 0.42
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(F)cc3)CC2)NC(=O)NC1=O
InChIKey: NCROEDXPKVIJMH-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 385.42, ALogP 0.6, HBA 5, HBD 2, PSA 104.81, QED 0.72
Compound (SMILES): CCOc1ccc(OC2CCN(S(=O)(=O)C[C@@]3(C)NC(=O)NC3=O)CC2)cc1
InChIKey: AYZMSYVMXDNCPT-GOSISDBHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 (unknown origin) by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.48, ALogP 0.86, HBA 6, HBD 2, PSA 114.04, QED 0.64
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: DJXZXNHJKPAVOT-MRXNPFEDSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 (unknown origin) by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 451.42, ALogP 1.36, HBA 6, HBD 2, PSA 114.04, QED 0.63
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCC(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: YSUBCUHCVFDMIT-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 465.45, ALogP 1.4, HBA 6, HBD 2, PSA 114.04, QED 0.59
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCCC(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: ZVFKJDDERIYYSN-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 479.48, ALogP 1.79, HBA 6, HBD 2, PSA 114.04, QED 0.55
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCC(F)(F)C(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: FZWJDQVSTLXMHL-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 515.46, ALogP 2.03, HBA 6, HBD 2, PSA 114.04, QED 0.4
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCC(F)(F)C(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: NWYAUZLEGMZWIR-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 497.47, ALogP 1.74, HBA 6, HBD 2, PSA 114.04, QED 0.4
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)C(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: SBVAXUGOISPYPX-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.44, ALogP 1.69, HBA 6, HBD 2, PSA 114.04, QED 0.43
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)C(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: PIMSLVWUPZQPML-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 501.43, ALogP 1.99, HBA 6, HBD 2, PSA 114.04, QED 0.44
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: NZWCKNGEMCPIOP-MRXNPFEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 435.42, ALogP 1.48, HBA 5, HBD 2, PSA 104.81, QED 0.68
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)NC(=O)NC1=O
InChIKey: ZUGWYJYJZWGIPG-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 401.87, ALogP 1.11, HBA 5, HBD 2, PSA 104.81, QED 0.72
Compound (SMILES): CC1(C)OC(NC2CCCCC2)=NS(=O)(=O)C12CC2
InChIKey: JMBPFUFECMRRKL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 286.4, ALogP 1.94, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): O=S1(=O)N=C(NC2CCCCC2)OC2(CCC2)C12CC2
InChIKey: ZYKRZVQRCTWXSX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 298.41, ALogP 2.08, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): CCC1OC(NC2CCCCC2)=NS(=O)(=O)C12CC2
InChIKey: ALOWNMBUZOEQRM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 286.4, ALogP 1.94, HBA 4, HBD 1, PSA 67.76, QED 0.84
Compound (SMILES): C[C@H](NC1=NS(=O)(=O)C(C)(C)C(C)(C)O1)c1ccccc1
InChIKey: OFFVETPXKSUNPW-NSHDSACASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 310.42, ALogP 2.61, HBA 4, HBD 1, PSA 67.76, QED 0.91
Compound (SMILES): C[C@H](NC1=NS(=O)(=O)C(C)(C)C(C)(C)O1)c1ccccc1Cl
InChIKey: MGBIKXTUWXRGSM-JTQLQIEISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 344.86, ALogP 3.26, HBA 4, HBD 1, PSA 67.76, QED 0.89
Compound (SMILES): CC1(C)OC(N[C@@H](CCO)c2ccccc2)=NS(=O)(=O)C1(C)C
InChIKey: BCJIUMPEJOCZKA-ZDUSSCGKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 340.45, ALogP 1.97, HBA 5, HBD 2, PSA 87.99, QED 0.87
Compound (SMILES): CC1(C)OC(N[C@@H](CCO)c2ccccc2Cl)=NS(=O)(=O)C1(C)C
InChIKey: VVANILDVNSKWRR-ZDUSSCGKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 374.89, ALogP 2.63, HBA 5, HBD 2, PSA 87.99, QED 0.85
Compound (SMILES): CC1(C)OC(N[C@@H](CCO)c2cccc(C#N)c2)=NS(=O)(=O)C1(C)C
InChIKey: UPDXVOMPDKUSGC-AWEZNQCLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 365.46, ALogP 1.84, HBA 6, HBD 2, PSA 111.78, QED 0.84
Compound (SMILES): CC1(C)OC(N[C@@H](CCO)c2ccc(F)cc2)=NS(=O)(=O)C1(C)C
InChIKey: XDKNSGZTHSRAQZ-ZDUSSCGKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 358.44, ALogP 2.11, HBA 5, HBD 2, PSA 87.99, QED 0.86
Compound (SMILES): CC(C)(O)C[C@H](NC1=NS(=O)(=O)C(C)(C)C(C)(C)O1)c1ccccc1Cl
InChIKey: DNMNEDIOUUGUGV-AWEZNQCLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 402.94, ALogP 3.4, HBA 5, HBD 2, PSA 87.99, QED 0.81
Compound (SMILES): O=S1(=O)N=C(NC2CCCCC2)O[C@H]2CCCC[C@H]21
InChIKey: ZMDVQNCMHSXAPA-NWDGAFQWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 286.4, ALogP 1.94, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): O=S1(=O)N=C(NC2CCCCC2)O[C@@H]2CCCC[C@H]21
InChIKey: ZMDVQNCMHSXAPA-VXGBXAGGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 286.4, ALogP 1.94, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): O=S1(=O)N=C(NC2CCCCCC2)O[C@H]2CCCC[C@H]21
InChIKey: NIYWJBSCHMTPEN-QWHCGFSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 300.42, ALogP 2.33, HBA 4, HBD 1, PSA 67.76, QED 0.75
Compound (SMILES): O=S1(=O)N=C(NC2CCCCCCC2)O[C@H]2CCCC[C@H]21
InChIKey: LBVPWYZJHJHYOJ-UONOGXRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 314.45, ALogP 2.72, HBA 4, HBD 1, PSA 67.76, QED 0.81
Compound (SMILES): CC1(C)CCC(NC2=NS(=O)(=O)[C@@H]3CCCC[C@@H]3O2)CC1
InChIKey: HMEFGJVGRKRZJZ-QWHCGFSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 314.45, ALogP 2.57, HBA 4, HBD 1, PSA 67.76, QED 0.81
Compound (SMILES): CC1(C)CC(NC2=NS(=O)(=O)[C@@H]3CCCC[C@@H]3O2)CC(C)(C)C1
InChIKey: JRCPLDOXUGPKJL-UONOGXRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 342.51, ALogP 3.21, HBA 4, HBD 1, PSA 67.76, QED 0.79
Compound (SMILES): O=S1(=O)N=C(NCC2CCCCC2)O[C@H]2CCCC[C@H]21
InChIKey: CKAGPMGBPYGQNC-QWHCGFSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 300.42, ALogP 2.18, HBA 4, HBD 1, PSA 67.76, QED 0.85