lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2nc(N3CCC(Oc4ncccc4C4CCOCC4)CC3)ccc2c1
InChIKey: SLAUCTQUKFSJEV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 403.53, ALogP 4.88, HBA 5, HBD 0, PSA 47.48, QED 0.62
Compound (SMILES): Cc1cc(N2CCC(Oc3ncccc3C3CCOCC3)CC2)nc2ccccc12
InChIKey: NAWAFXUIJMKVJG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 403.53, ALogP 4.88, HBA 5, HBD 0, PSA 47.48, QED 0.62
Compound (SMILES): Brc1cccnc1OC1CN(c2ccncn2)C1
InChIKey: XZMUGIWXZCXQLB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 57700 nM (pChEMBL 4.239999771118164)
Descriptors: MW 307.15, ALogP 1.9, HBA 5, HBD 0, PSA 51.14, QED 0.87
Compound (SMILES): Brc1cccnc1OC1CN(c2cccnn2)C1
InChIKey: NTJKPJXEYUJOJM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 307.15, ALogP 1.9, HBA 5, HBD 0, PSA 51.14, QED 0.87
Compound (SMILES): CC(=O)N1CCC(c2nccnc2OC2CCN(c3ccccn3)CC2)CC1
InChIKey: LZUDCCONNDYLQU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 381.48, ALogP 2.65, HBA 6, HBD 0, PSA 71.45, QED 0.81
Compound (SMILES): CC(=O)N1CCC(c2nccnc2OC2CCN(c3cccc(C)n3)CC2)CC1
InChIKey: QWHKVTCVPNASER-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 395.51, ALogP 2.95, HBA 6, HBD 0, PSA 71.45, QED 0.79
Compound (SMILES): CC(=O)N1CCC(c2nccnc2OC2CCN(c3ccc(C)cn3)CC2)CC1
InChIKey: IYXMPMLCAYWRSC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 395.51, ALogP 2.95, HBA 6, HBD 0, PSA 71.45, QED 0.79
Compound (SMILES): CC(=O)N1CCC(c2nccnc2OC2CCN(c3cc(C)ccn3)CC2)CC1
InChIKey: NZLGVRMAFFOYSO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 395.51, ALogP 2.95, HBA 6, HBD 0, PSA 71.45, QED 0.79
Compound (SMILES): CC(=O)N1CCC(c2nccnc2OC2CCN(c3ncccc3C)CC2)CC1
InChIKey: HZIAAITXAJGYHH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 395.51, ALogP 2.95, HBA 6, HBD 0, PSA 71.45, QED 0.79
Compound (SMILES): CC(=O)N1CCC(c2nccnc2OC2CCN(c3cccc(Cl)n3)CC2)CC1
InChIKey: GLYHJOCLLKGPOA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 415.93, ALogP 3.3, HBA 6, HBD 0, PSA 71.45, QED 0.71
Compound (SMILES): CC(=O)N1CCC(c2nccnc2OC2CCN(c3ccc(Cl)cn3)CC2)CC1
InChIKey: MLRPWPNBHSFZJW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 415.93, ALogP 3.3, HBA 6, HBD 0, PSA 71.45, QED 0.76
Compound (SMILES): CC(=O)N1CCC(c2nccnc2OC2CCN(c3cc(Cl)ccn3)CC2)CC1
InChIKey: OOQIFROJKYKYDI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 415.93, ALogP 3.3, HBA 6, HBD 0, PSA 71.45, QED 0.76
Compound (SMILES): CC(=O)N1CCC(c2nccnc2OC2CCN(c3ncccc3Cl)CC2)CC1
InChIKey: YIMTZJLWDGBHKT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 415.93, ALogP 3.3, HBA 6, HBD 0, PSA 71.45, QED 0.76
Compound (SMILES): CC(=O)N1CCC(c2cccnc2OC2CCN(c3ccccn3)CC2)CC1
InChIKey: HIUBRIPXPAWVCF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 380.49, ALogP 3.25, HBA 5, HBD 0, PSA 58.56, QED 0.81
Compound (SMILES): CC(=O)N1CCC(c2cccnc2OC2CCN(c3cccc(C)n3)CC2)CC1
InChIKey: OUCCTMRVVLKJRL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 394.52, ALogP 3.56, HBA 5, HBD 0, PSA 58.56, QED 0.79
Compound (SMILES): CC(=O)N1CCC(c2cccnc2OC2CCN(c3ccc(C)cn3)CC2)CC1
InChIKey: WSTJDHXSBLVXKK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 394.52, ALogP 3.56, HBA 5, HBD 0, PSA 58.56, QED 0.79
Compound (SMILES): CC(=O)N1CCC(c2cccnc2OC2CCN(c3cc(C)ccn3)CC2)CC1
InChIKey: WILLCWXLYWNQJQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 394.52, ALogP 3.56, HBA 5, HBD 0, PSA 58.56, QED 0.79
Compound (SMILES): CC(=O)N1CCC(c2cccnc2OC2CCN(c3ncccc3C)CC2)CC1
InChIKey: IERNZDYRSNLBMJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 394.52, ALogP 3.56, HBA 5, HBD 0, PSA 58.56, QED 0.79
Compound (SMILES): CC(=O)N1CCC(c2cccnc2OC2CCN(c3cccc(Cl)n3)CC2)CC1
InChIKey: FZDQITDBYMZABL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 414.94, ALogP 3.9, HBA 5, HBD 0, PSA 58.56, QED 0.71
Compound (SMILES): CC(=O)N1CCC(c2cccnc2OC2CCN(c3ccc(Cl)cn3)CC2)CC1
InChIKey: WEPACTWYOOPVDC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 414.94, ALogP 3.9, HBA 5, HBD 0, PSA 58.56, QED 0.76
Compound (SMILES): CC(=O)N1CCC(c2cccnc2OC2CCN(c3cc(Cl)ccn3)CC2)CC1
InChIKey: LUNJTEJQUFVGAS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.94, ALogP 3.9, HBA 5, HBD 0, PSA 58.56, QED 0.76
Compound (SMILES): CC(=O)N1CCC(c2cccnc2OC2CCN(c3ncccc3Cl)CC2)CC1
InChIKey: AFVUYXZOIPMFBU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.94, ALogP 3.9, HBA 5, HBD 0, PSA 58.56, QED 0.76
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: DGFZZVQHQXZQRV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 545.64, ALogP 5.96, HBA 7, HBD 0, PSA 80.68, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: YQJVTWHNPANKSA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 511.63, ALogP 5.56, HBA 7, HBD 0, PSA 80.68, QED 0.35
Compound (SMILES): COC(=O)c1nc(Br)c2cccnc2c1OCc1ccccc1
InChIKey: OUKBAQRKKLAPRM-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: Inhibition Assay: Inhibition of HIV integrase.
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 373.21, ALogP 3.76, HBA 5, HBD 0, PSA 61.31, QED 0.51
Compound (SMILES): CCOC(=O)c1cc(F)ccc1C#N
InChIKey: QMZSRWKQXUGYBE-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: Inhibition Assay: Inhibition of HIV integrase.
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 193.18, ALogP 1.87, HBA 3, HBD 0, PSA 50.09, QED 0.67
Compound (SMILES): CNS(=O)(=O)CCCCCl
InChIKey: NTRKNFGJLAGSEK-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: Inhibition Assay: Inhibition of HIV integrase.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 185.68, ALogP 0.55, HBA 2, HBD 1, PSA 46.17, QED 0.5
Compound (SMILES): CNS(=O)(=O)CCCCN=[N+]=[N-]
InChIKey: NRIXHUULRWLBAI-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: Inhibition Assay: Inhibition of HIV integrase.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 192.24, ALogP 0.63, HBA 3, HBD 1, PSA 94.93, QED 0.29
Compound (SMILES): CNS(=O)(=O)CCCCN
InChIKey: XSHZRSVUQYMEGP-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: Inhibition Assay: Inhibition of HIV integrase.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 166.25, ALogP -0.73, HBA 3, HBD 2, PSA 72.19, QED 0.53
Compound (SMILES): CNS(=O)(=O)CCCCNC(=O)OC(C)(C)C
InChIKey: ROVPQTUFLBPGKQ-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: Inhibition Assay: Inhibition of HIV integrase.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 266.36, ALogP 0.84, HBA 4, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): CNS(=O)(=O)CCCCC#N
InChIKey: IYQKBXNQIFBHNI-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: Inhibition Assay: Inhibition of HIV integrase.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 176.24, ALogP 0.23, HBA 3, HBD 1, PSA 69.96, QED 0.61
Compound (SMILES): COC(=O)c1nc(Br)c2cccnc2c1OS(=O)(=O)c1ccc(C)cc1
InChIKey: YXGQKWXSHVOXAQ-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: Inhibition Assay: Inhibition of HIV integrase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.27, ALogP 3.26, HBA 7, HBD 0, PSA 95.45, QED 0.35
Compound (SMILES): CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3C#N)c2)c1Cl
InChIKey: GXLAKHKBZJXGHF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: In Vitro Inhibition Assay: MEK phosphorylation inhibition activity.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 556.05, ALogP 7.02, HBA 7, HBD 2, PSA 127.9, QED 0.25
Compound (SMILES): CC(=O)Nc1nc2ccc(Oc3cccc(NC(=O)Nc4ccc(C(C)(C)C)cc4)c3)c(C#N)c2s1
InChIKey: RDBDOTCDRVNSGD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: In Vitro Inhibition Assay: MEK phosphorylation inhibition activity.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 499.6, ALogP 6.86, HBA 6, HBD 3, PSA 116.14, QED 0.28
Compound (SMILES): CC(=O)Nc1nc2ccc(Oc3cccc(NC(=O)Cc4cccc(C(F)(F)F)c4)c3)c(C#N)c2s1
InChIKey: FUMIELIKXVJOKY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: In Vitro Inhibition Assay: MEK phosphorylation inhibition activity.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 510.5, ALogP 6.12, HBA 6, HBD 2, PSA 104.11, QED 0.33
Compound (SMILES): COC(=O)c1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: BIUOHJZJZZLYHM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: In Vitro Inhibition Assay: MEK phosphorylation inhibition activity.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 587.55, ALogP 6.56, HBA 7, HBD 2, PSA 106.62, QED 0.18
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: CLXHRDKUVCHURW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Time-Resolved Fluorescence Resonance Energy Transfer Assay: Btk kinase activity was determined using a time-resolved fluorescence resonance energy transfer (TR-FRET) methodology.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 426.48, ALogP 3.83, HBA 7, HBD 1, PSA 99.16, QED 0.49
Compound (SMILES): CNC(=O)c1ccc2c(c1)C[C@H]1[C@@H]2CCCN1C(=O)c1ccc2nc[nH]c2c1
InChIKey: CBNQMPGBOVSDLI-XLIONFOSSA-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(c1ccc(O)cc1)N1CCCC2c3ccccc3CC[C@@H]21
InChIKey: GEBBHLKNKYHIJP-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 307.39, ALogP 3.73, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): O=C(c1ccc2nc[nH]c2c1)N1CCCC2c3ccccc3CC[C@@H]21
InChIKey: LDXJDJWFSSSGPR-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 331.42, ALogP 3.9, HBA 2, HBD 1, PSA 48.99, QED 0.74
Compound (SMILES): O=C(c1ccc2nc[nH]c2c1)N1CCC[C@H]2c3ccccc3CC[C@H]21
InChIKey: LDXJDJWFSSSGPR-FXAWDEMLSA-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 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 331.42, ALogP 3.9, HBA 2, HBD 1, PSA 48.99, QED 0.74
Compound (SMILES): O=C(c1ccc2nc[nH]c2c1)N1CCCC2c3ccccc3CC[C@H]21
InChIKey: LDXJDJWFSSSGPR-UUSAFJCLSA-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 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 331.42, ALogP 3.9, HBA 2, HBD 1, PSA 48.99, QED 0.74
Compound (SMILES): NC(=O)c1ccc(C(=O)N2CCCC3c4ccccc4CC[C@@H]32)cc1
InChIKey: LLHIMLLHRTYOCY-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 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 334.42, ALogP 3.12, HBA 2, HBD 1, PSA 63.4, QED 0.92
Compound (SMILES): COc1cccc2c1CC[C@H]1C2CCCN1C(=O)c1ccc2nc[nH]c2c1
InChIKey: IGHSTADROFWTPQ-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 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 361.44, ALogP 3.91, HBA 3, HBD 1, PSA 58.22, QED 0.75
Compound (SMILES): O=C(c1ccc2nc[nH]c2c1)N1CCCC2c3cccc(O)c3CC[C@@H]21
InChIKey: YSGRGDDXHXDDQL-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 347.42, ALogP 3.6, HBA 3, HBD 2, PSA 69.22, QED 0.71
Compound (SMILES): COc1cccc2c1C1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@H]1CC2
InChIKey: OSEMOEIRGCDFLV-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 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 361.45, ALogP 3.91, HBA 3, HBD 1, PSA 58.22, QED 0.75
Compound (SMILES): COc1cccc2c1C1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@@H]1CC2
InChIKey: OSEMOEIRGCDFLV-LRTDYKAYSA-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 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 361.45, ALogP 3.91, HBA 3, HBD 1, PSA 58.22, QED 0.75
Compound (SMILES): C[C@]12CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@H]1CCc1ccccc12
InChIKey: HUSCPUJQXVMQFO-RBBKRZOGSA-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 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 345.45, ALogP 4.07, HBA 2, HBD 1, PSA 48.99, QED 0.72
Compound (SMILES): C[C@]12CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@@H]1CCc1ccccc12
InChIKey: HUSCPUJQXVMQFO-IFMALSPDSA-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 345.45, ALogP 4.07, HBA 2, HBD 1, PSA 48.99, QED 0.72
Compound (SMILES): COc1cccc2c1CC[C@@H]1C2CCCN1C(=O)c1ccc2[nH]cnc2c1
InChIKey: IGHSTADROFWTPQ-OTOKDRCRSA-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 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 361.44, ALogP 3.91, HBA 3, HBD 1, PSA 58.22, QED 0.75
Compound (SMILES): O=C(c1ccc2[nH]cnc2c1)N1CCCC2c3c(O)cccc3CC[C@@H]21
InChIKey: OWUJRMORFBUXBC-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 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 347.42, ALogP 3.6, HBA 3, HBD 2, PSA 69.22, QED 0.71
Compound (SMILES): COc1ccc2c(c1)C1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@H]1CC2
InChIKey: JOMXVEJVUKFCMM-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 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 361.45, ALogP 3.91, HBA 3, HBD 1, PSA 58.22, QED 0.75
Compound (SMILES): COc1ccc2c(c1)C1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@@H]1CC2
InChIKey: JOMXVEJVUKFCMM-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 = 1617 nM (pChEMBL 5.789999961853027)
Descriptors: MW 361.45, ALogP 3.91, HBA 3, HBD 1, PSA 58.22, QED 0.75
Compound (SMILES): O=C(c1ccc2nc[nH]c2c1)N1CCCC2c3cc(O)ccc3CC[C@@H]21
InChIKey: DQDGTZBSHYYYNX-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 = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.42, ALogP 3.6, HBA 3, HBD 2, PSA 69.22, QED 0.71
Compound (SMILES): O=C(c1ccc2[nH]cnc2c1)N1CCCC2c3cc(O)ccc3CC[C@H]21
InChIKey: DQDGTZBSHYYYNX-OTOKDRCRSA-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 = 2107 nM (pChEMBL 5.679999828338623)
Descriptors: MW 347.42, ALogP 3.6, HBA 3, HBD 2, PSA 69.22, QED 0.71
Compound (SMILES): O=C(c1ccc2nc[nH]c2c1)N1CCCC2c3c(O)cccc3CC[C@H]21
InChIKey: OWUJRMORFBUXBC-KPMSDPLLSA-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 = 1027 nM (pChEMBL 5.989999771118164)
Descriptors: MW 347.42, ALogP 3.6, HBA 3, HBD 2, PSA 69.22, QED 0.71
Compound (SMILES): O=C(c1ccc2nc[nH]c2c1)N1CCCC2c3cccc(O)c3CC[C@H]21
InChIKey: YSGRGDDXHXDDQL-XCWJXAQQSA-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 = 1902 nM (pChEMBL 5.71999979019165)
Descriptors: MW 347.42, ALogP 3.6, HBA 3, HBD 2, PSA 69.22, QED 0.71
Compound (SMILES): O=C(c1ccc2nc[nH]c2c1)N1CCCC2c3cc(F)cc(F)c3CC[C@@H]21
InChIKey: QQXUKQJRPQLZTL-MBABXSBOSA-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 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 367.4, ALogP 4.18, HBA 2, HBD 1, PSA 48.99, QED 0.7
Compound (SMILES): O=C(c1ccc2[nH]cnc2c1)N1CCCC2c3cc(F)cc(F)c3CC[C@H]21
InChIKey: QQXUKQJRPQLZTL-YQYDADCPSA-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 = 1132 nM (pChEMBL 5.949999809265137)
Descriptors: MW 367.4, ALogP 4.18, HBA 2, HBD 1, PSA 48.99, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CC[C@H]1C2CCCN1C(=O)c1ccc2nc[nH]c2c1
InChIKey: PURKIMHKDQGDHR-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 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 361.45, ALogP 3.91, HBA 3, HBD 1, PSA 58.22, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1C2CCCN1C(=O)c1ccc2nc[nH]c2c1
InChIKey: PURKIMHKDQGDHR-BDPMCISCSA-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 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 361.45, ALogP 3.91, HBA 3, HBD 1, PSA 58.22, QED 0.75
Compound (SMILES): O=C(c1ccc2[nH]cnc2c1)N1CCCC2c3ccc(O)cc3CC[C@H]21
InChIKey: MUKAIKNFWZOKFG-UUSAFJCLSA-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 = 1794 nM (pChEMBL 5.75)
Descriptors: MW 347.42, ALogP 3.6, HBA 3, HBD 2, PSA 69.22, QED 0.71
Compound (SMILES): O=C(c1ccc2nc[nH]c2c1)N1CCCC2c3ccc(O)cc3CC[C@@H]21
InChIKey: MUKAIKNFWZOKFG-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 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 347.42, ALogP 3.6, HBA 3, HBD 2, PSA 69.22, QED 0.71
Compound (SMILES): O=C(c1ccc2nc[nH]c2c1)N1CCCC2c3c(F)cccc3CC[C@H]21
InChIKey: ZOAXBNRBMBWPOC-XCWJXAQQSA-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 = 1512 nM (pChEMBL 5.820000171661377)
Descriptors: MW 349.41, ALogP 4.04, HBA 2, HBD 1, PSA 48.99, QED 0.72
Compound (SMILES): O=C(c1ccc2[nH]cnc2c1)N1CCCC2c3c(F)cccc3CC[C@@H]21
InChIKey: ZOAXBNRBMBWPOC-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 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 349.41, ALogP 4.04, HBA 2, HBD 1, PSA 48.99, QED 0.72
Compound (SMILES): O=C(c1ccc2[nH]cnc2c1)N1CCCC2c3ccc(-c4ccccc4)cc3CC[C@H]21
InChIKey: AYDIVSRNJATBLH-ANWICMFUSA-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 = 2504 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.52, ALogP 5.56, HBA 2, HBD 1, PSA 48.99, QED 0.47
Compound (SMILES): O=C(c1ccc2[nH]cnc2c1)N1CCCC2c3ccc(-c4ccccc4)cc3CC[C@@H]21
InChIKey: AYDIVSRNJATBLH-NASUQTAISA-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 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 407.52, ALogP 5.56, HBA 2, HBD 1, PSA 48.99, QED 0.47
Compound (SMILES): O=C(c1ccc2nc[nH]c2n1)N1CCCC2c3ccccc3CC[C@@H]21
InChIKey: LUDUZQDSHSAORI-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 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 332.41, ALogP 3.29, HBA 3, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): O=C(c1ccc2nccn2c1)N1CCCC2c3ccccc3CC[C@@H]21
InChIKey: DBVFOMYYIPYKCN-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 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 331.42, ALogP 3.67, HBA 3, HBD 0, PSA 37.61, QED 0.68
Compound (SMILES): O=C(c1ccc2[nH]c(=O)sc2c1)N1CCCC2c3ccccc3CC[C@@H]21
InChIKey: LYWCPSCWTUZDTE-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 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 364.47, ALogP 3.92, HBA 3, HBD 1, PSA 53.17, QED 0.71
Compound (SMILES): COC(=O)c1ccc2c(c1)CC[C@H]1C2CCCN1C(=O)c1ccc2nc[nH]c2c1
InChIKey: PWNKCJCHUQKAEP-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 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 389.45, ALogP 3.68, HBA 4, HBD 1, PSA 75.29, QED 0.68
Compound (SMILES): O=C(c1ccc2nc[nH]c2c1)N1CCCC2c3ccc(CO)cc3CC[C@@H]21
InChIKey: RNZCSUKLFTVERS-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 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 361.45, ALogP 3.39, HBA 3, HBD 2, PSA 69.22, QED 0.74
Compound (SMILES): O=C(O)c1ccc2c(c1)CC[C@H]1C2CCCN1C(=O)c1ccc2[nH]cnc2c1
InChIKey: OUMXMOHMXMWEKU-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 = 3137 nM (pChEMBL 5.5)
Descriptors: MW 375.43, ALogP 3.6, HBA 3, HBD 2, PSA 86.29, QED 0.72
Compound (SMILES): CNC(=O)c1ccc2c(c1)CC[C@H]1C2CCCN1C(=O)c1ccc2nc[nH]c2c1
InChIKey: YHKFCHQCQHOVQZ-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 388.47, ALogP 3.26, HBA 3, HBD 2, PSA 78.09, QED 0.71
Compound (SMILES): NC(=O)c1ccc2c(c1)CC[C@H]1C2CCCN1C(=O)c1ccc2[nH]cnc2c1
InChIKey: AHSKOFYKTBZUIW-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 374.44, ALogP 3, HBA 3, HBD 2, PSA 92.08, QED 0.72
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)CC[C@H]1C2CCCN1C(=O)c1ccc2[nH]cnc2c1
InChIKey: FIYRLTVVIGLPJJ-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 = 1474 nM (pChEMBL 5.829999923706055)
Descriptors: MW 402.5, ALogP 3.6, HBA 3, HBD 1, PSA 69.3, QED 0.71
Compound (SMILES): O=C(c1ccc2c(c1)CC[C@H]1C2CCCN1C(=O)c1ccc2[nH]cnc2c1)N1CCCC1
InChIKey: WGSIBRJLMNRQCD-FHZUCYEKSA-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 = 1515 nM (pChEMBL 5.820000171661377)
Descriptors: MW 428.54, ALogP 4.13, HBA 3, HBD 1, PSA 69.3, QED 0.67
Compound (SMILES): O=C(c1ccc2c(c1)CC[C@H]1C2CCCN1C(=O)c1ccc2[nH]cnc2c1)N1CCOCC1
InChIKey: SDGRPMHICWSBQB-FHZUCYEKSA-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 = 2148 nM (pChEMBL 5.670000076293945)
Descriptors: MW 444.54, ALogP 3.37, HBA 4, HBD 1, PSA 78.53, QED 0.66
Compound (SMILES): CC(C)(O)c1ccc2c(c1)CC[C@H]1C2CCCN1C(=O)c1ccc2[nH]cnc2c1
InChIKey: YSLAMPSLWOPXBU-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 = 1121 nM (pChEMBL 5.949999809265137)
Descriptors: MW 389.5, ALogP 4.12, HBA 3, HBD 2, PSA 69.22, QED 0.69
Compound (SMILES): N#Cc1ccc2c(c1)CC[C@H]1C2CCCN1C(=O)c1ccc2nc[nH]c2c1
InChIKey: HOUWCYGIEOTKSI-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 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 356.43, ALogP 3.77, HBA 3, HBD 1, PSA 72.78, QED 0.72
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCCC4c5ccccc5CC[C@@H]43)cc2s1
InChIKey: WOLAGLMOWGJUJU-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 = 1629 nM (pChEMBL 5.789999961853027)
Descriptors: MW 363.49, ALogP 4.21, HBA 4, HBD 1, PSA 59.22, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)N2CCCC3c4ccccc4CC[C@@H]32)cc1O
InChIKey: QHEAKBNYLPHEKB-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 = 2151 nM (pChEMBL 5.670000076293945)
Descriptors: MW 321.42, ALogP 4.04, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): COc1ccc(C(=O)N2CCCC3c4ccccc4CC[C@@H]32)cc1N
InChIKey: ISRHRYXQUNLBGD-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 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 336.44, ALogP 3.61, HBA 3, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): Cc1cc2cc(C(=O)N3CCCC4c5ccccc5CC[C@@H]43)ccc2[nH]1
InChIKey: LEPNNNUVACIDLE-IAXKEJLGSA-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 = 3618 nM (pChEMBL 5.440000057220459)
Descriptors: MW 344.46, ALogP 4.81, HBA 1, HBD 1, PSA 36.1, QED 0.68
Compound (SMILES): Cn1c(=O)[nH]c2cc(C(=O)N3CCCC4c5ccccc5CC[C@@H]43)ccc21
InChIKey: ZHJSHIZXYYHRMF-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 = 2157 nM (pChEMBL 5.670000076293945)
Descriptors: MW 361.45, ALogP 3.2, HBA 3, HBD 1, PSA 58.1, QED 0.72
Compound (SMILES): O=C(c1ccc2cc[nH]c2c1)N1CCCC2c3ccccc3CC[C@@H]21
InChIKey: CGRDCXISGARMSI-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 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 330.43, ALogP 4.5, HBA 1, HBD 1, PSA 36.1, QED 0.7
Compound (SMILES): O=C1Cc2cc(C(=O)N3CCCC4c5ccccc5CC[C@@H]43)ccc2N1
InChIKey: USPJDSYXZNVGCH-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 = 1469 nM (pChEMBL 5.829999923706055)
Descriptors: MW 346.43, ALogP 3.52, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=C1Cc2ccc(C(=O)N3CCCC4c5ccccc5CC[C@@H]43)cc2N1
InChIKey: GMYBSJVXEHYEHS-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 = 4266 nM (pChEMBL 5.369999885559082)
Descriptors: MW 346.43, ALogP 3.52, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Cn1cnc2cc(C(=O)N3CCCC4c5ccccc5CC[C@@H]43)ccc21
InChIKey: WRVPROXVHBOOPT-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 = 2867 nM (pChEMBL 5.539999961853027)
Descriptors: MW 345.45, ALogP 3.91, HBA 3, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): Cn1nnc2cc(C(=O)N3CCCC4c5ccccc5CC[C@@H]43)ccc21
InChIKey: RERWQXBGSAZRJL-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 = 1595 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.43, ALogP 3.3, HBA 4, HBD 0, PSA 51.02, QED 0.68