lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccccc3)ccc21
InChIKey: DJPCZSGKILEQOC-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 428.52, ALogP 5.5, HBA 6, HBD 1, PSA 77, QED 0.46
Compound (SMILES): Cc1ccccc1-c1ccc2c(n1)Oc1ccccc1[C@@H]2C(C)(C)C(=O)Nc1nncs1
InChIKey: YZDBRIHVGIDKMR-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1556 nM (pChEMBL 5.809999942779541)
Descriptors: MW 442.54, ALogP 5.81, HBA 6, HBD 1, PSA 77, QED 0.43
Compound (SMILES): Cc1cccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)c1
InChIKey: DORONXPGVMNNNC-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1559 nM (pChEMBL 5.809999942779541)
Descriptors: MW 442.54, ALogP 5.81, HBA 6, HBD 1, PSA 77, QED 0.43
Compound (SMILES): Cc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: JWBDTJIDUGKSDV-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 442.54, ALogP 5.81, HBA 6, HBD 1, PSA 77, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: YKGALVZFYBXWAJ-OAQYLSRUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 458.54, ALogP 5.51, HBA 7, HBD 1, PSA 86.23, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: YKGALVZFYBXWAJ-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 458.54, ALogP 5.51, HBA 7, HBD 1, PSA 86.23, QED 0.42
Compound (SMILES): CCc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: BYURIMXYUZSYPD-JOCHJYFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 456.57, ALogP 6.07, HBA 6, HBD 1, PSA 77, QED 0.39
Compound (SMILES): CCCc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: QWKSNMYGEFJJIU-HSZRJFAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 470.6, ALogP 6.46, HBA 6, HBD 1, PSA 77, QED 0.35
Compound (SMILES): CC(C)Oc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: RVDUZNHKCJRYQY-HSZRJFAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 486.6, ALogP 6.29, HBA 7, HBD 1, PSA 86.23, QED 0.34
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H]1c2ccccc2Oc2nc(-c3ccc(O)cc3)ccc21
InChIKey: ZAJFFJDEVBHMIF-HXUWFJFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.52, ALogP 5.21, HBA 7, HBD 2, PSA 97.23, QED 0.45
Compound (SMILES): CN(C)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: OXZRSUUVEXUQDE-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 471.59, ALogP 5.57, HBA 7, HBD 1, PSA 80.24, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: QDRMJTWDTXUBPM-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 520.64, ALogP 5.3, HBA 8, HBD 1, PSA 111.14, QED 0.37
Compound (SMILES): CC(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: UATYTROPAUASIA-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 470.55, ALogP 5.71, HBA 7, HBD 1, PSA 94.07, QED 0.38
Compound (SMILES): CC(C)Oc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1F
InChIKey: JMBHKKUKLYMEPC-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 504.59, ALogP 6.43, HBA 7, HBD 1, PSA 86.23, QED 0.33
Compound (SMILES): CC(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1F
InChIKey: UVIQIQCQHGZLRK-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 488.54, ALogP 5.84, HBA 7, HBD 1, PSA 94.07, QED 0.35
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)O)cc3)ccc21
InChIKey: WTOAAUGTOXEPOY-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.53, ALogP 5.2, HBA 7, HBD 2, PSA 114.3, QED 0.41
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(N)=O)cc3)ccc21
InChIKey: GUNFJNSLSUWRPU-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 201.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.54, ALogP 4.6, HBA 7, HBD 2, PSA 120.09, QED 0.44
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C43CCCC3)c2)o1
InChIKey: ORSVKQJCCMYVFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 359.43, ALogP 4.78, HBA 4, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): Cc1nc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C43CCCC3)c2)no1
InChIKey: YKONSSUUSWUEQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 359.43, ALogP 4.78, HBA 4, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): Cc1noc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C43CCCC3)c2)n1
InChIKey: PNJUVNNWVSPFLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 359.43, ALogP 4.78, HBA 4, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C43CCCC3)c2)[nH]1
InChIKey: BQFCNELWODTDKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 358.45, ALogP 4.52, HBA 3, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C43CCOCC3)c2)[nH]1
InChIKey: WYJRHMPICZARGU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 374.44, ALogP 3.76, HBA 4, HBD 2, PSA 79.9, QED 0.72
Compound (SMILES): Cc1cnc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C43CCOCC3)c2)[nH]1
InChIKey: VSDXGCTVWYRYCN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 373.46, ALogP 4.36, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): Cc1ncc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C43CCOCC3)c2)[nH]1
InChIKey: FGYFDVBNYFCGOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 373.46, ALogP 4.36, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): Cc1ccc(-c2ncn[nH]2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: AHXDEMOIYPJLCV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 344.42, ALogP 4.21, HBA 3, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): Cc1ccc(-c2nnc(C3CC3)[nH]2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: ROCVPPYLLHZFRP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 384.48, ALogP 5.09, HBA 3, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C43CCC3)c2)[nH]1
InChIKey: SFMYRACATQRKDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 344.42, ALogP 4.13, HBA 3, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): COC(=O)c1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1.CS(=O)(=O)O
InChIKey: IMTCWPGISSJFSH-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin activity in human spermatozoa using N-alpha-benzoyl-DL-arginine para-nitroanilide-HCI as a substrate after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 313.31, ALogP 2, HBA 5, HBD 3, PSA 114.5, QED 0.34
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: QBELCRKWOCUHCF-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 485.57, ALogP 4.86, HBA 7, HBD 2, PSA 106.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1F
InChIKey: DKPAXGCEBPPSRC-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 503.56, ALogP 5, HBA 7, HBD 2, PSA 106.1, QED 0.4
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: OCUTXFAZWPHZOT-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 499.6, ALogP 5.2, HBA 7, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: OCUTXFAZWPHZOT-JOCHJYFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 499.6, ALogP 5.2, HBA 7, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1F
InChIKey: NFBRIOXZUUCQFQ-JOCHJYFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 142.7 nM (pChEMBL 6.849999904632568)
Descriptors: MW 517.59, ALogP 5.34, HBA 7, HBD 1, PSA 97.31, QED 0.38
Compound (SMILES): CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: YNNPNQRIGVPPSM-HSZRJFAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 513.62, ALogP 5.59, HBA 7, HBD 1, PSA 97.31, QED 0.36
Compound (SMILES): CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1Cl
InChIKey: AVCGZOUNTCPWNC-HSZRJFAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 721.1 nM (pChEMBL 6.139999866485596)
Descriptors: MW 548.07, ALogP 6.25, HBA 7, HBD 1, PSA 97.31, QED 0.31
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCCCC4)cc3)ccc21
InChIKey: PWEMFMRMUURTCW-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 167.1 nM (pChEMBL 6.78000020980835)
Descriptors: MW 539.66, ALogP 6.13, HBA 7, HBD 1, PSA 97.31, QED 0.33
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCCCC4)c(F)c3)ccc21
InChIKey: KGMKVGBGTIWFCG-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 203.6 nM (pChEMBL 6.690000057220459)
Descriptors: MW 557.65, ALogP 6.27, HBA 7, HBD 1, PSA 97.31, QED 0.31
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc21
InChIKey: MEZPKAWPZYIBGY-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 541.63, ALogP 4.98, HBA 8, HBD 1, PSA 106.54, QED 0.38
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCOCC4)c(F)c3)ccc21
InChIKey: MYDJGYVACPZCPA-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 559.62, ALogP 5.11, HBA 8, HBD 1, PSA 106.54, QED 0.36
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCCC4)c(F)c3)ccc21
InChIKey: KQCIVCUQISQLIX-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 543.62, ALogP 5.88, HBA 7, HBD 1, PSA 97.31, QED 0.34
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCC(F)(F)C4)c(F)c3)ccc21
InChIKey: MLKXTLBQTIQCSY-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 99.3 nM (pChEMBL 7)
Descriptors: MW 579.6, ALogP 6.12, HBA 7, HBD 1, PSA 97.31, QED 0.31
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCC(F)(F)C4)c(Cl)c3)ccc21
InChIKey: MBGBLMBSVXPDIH-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 129.7 nM (pChEMBL 6.889999866485596)
Descriptors: MW 596.06, ALogP 6.64, HBA 7, HBD 1, PSA 97.31, QED 0.28
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(c2)Oc2ccccc2C3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: ORVRISQWQZXOFB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 498.61, ALogP 5.81, HBA 6, HBD 1, PSA 84.42, QED 0.38
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(c2)Oc2ccccc2C3C(C)(C)C(=O)Nc2nncs2)nc1
InChIKey: RRJCMPKAIDWRSK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 499.6, ALogP 5.2, HBA 7, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): CN(C)C(=O)c1cnc(-c2ccc3c(c2)Oc2ccccc2C3C(C)(C)C(=O)Nc2nncs2)nc1
InChIKey: OEVVOPPIVBWDRC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 500.58, ALogP 4.6, HBA 8, HBD 1, PSA 110.2, QED 0.43
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OS(=O)(=O)c4ccc(C)cc4)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: AQTBWWXWPLHUCJ-PQBMYWSQSA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGY9
Assay: Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 849.95, ALogP 5, HBA 14, HBD 3, PSA 218.13, QED 0.27
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(N)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: KMWRMHMMZSPBFR-LNWZGJMWSA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGY9
Assay: Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 694.78, ALogP 3.51, HBA 12, HBD 4, PSA 200.78, QED 0.26
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(N(C)C)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: FUQSHUGNBWCEGF-VGHITOEESA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGY9
Assay: Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 722.83, ALogP 3.99, HBA 12, HBD 3, PSA 178, QED 0.38
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(NC4CCCCCC4)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: RDDOMIAMOBAJRA-GCGYDXMCSA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGY9
Assay: Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 790.95, ALogP 6.06, HBA 12, HBD 4, PSA 186.79, QED 0.2
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(SC)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: PGHIXEPHCCERKM-NTEBMBBHSA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGY9
Assay: Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 725.86, ALogP 4.65, HBA 12, HBD 3, PSA 174.76, QED 0.29
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: IHHAOHNZEKYBLG-WLSIYKJHSA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGY9
Assay: Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 820.94, ALogP 3.23, HBA 15, HBD 4, PSA 213.83, QED 0.25
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OS(=O)(=O)c4ccccc4)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: UOTGKXGTRZBYOI-JBUUYRGMSA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGY9
Assay: Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 961.1, ALogP 4.3, HBA 17, HBD 3, PSA 236.97, QED 0.2
Compound (SMILES): CNc1c(C)c2c3c4c1C(=O)C(=C(/C=N/N1CCN(C)CC1)C4=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@](C)(O2)C3=O
InChIKey: QNGWXSBXUMRSEC-YSLUFWIUSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR in DPX2 cells after 24 hrs by microplate reader relative to control
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 833.98, ALogP 3.57, HBA 15, HBD 4, PSA 205.63, QED 0.25
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(c4c5c(nn(CCO)c5c3C)C(=C(/C=N/N3CCN(C)CC3)C4=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O
InChIKey: BIMRVYNVLJSJLS-OYQVMGNMSA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGY9
Assay: Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 861.01, ALogP 3.14, HBA 16, HBD 4, PSA 214.58, QED 0.24
Compound (SMILES): CNc1c(C)c2c3c4c(O)c(/C=N/N5CCN(C)CC5)c(c(O)c14)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@](C)(O2)C3=O
InChIKey: FSUCDGDNFIHRTB-YSLUFWIUSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR in DPX2 cells after 24 hrs by microplate reader relative to control
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 836, ALogP 4.67, HBA 15, HBD 6, PSA 211.95, QED 0.1
Compound (SMILES): OC(CNCc1ccccc1)Cn1c2c(c3ccccc31)CCCC2
InChIKey: DRGXYEACPYEKIE-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13864
Assay: Inhibition of N-terminal His6-tagged mouse DNMT1 (731 to 1602 residues) expressed in Escherichia coli BL21 (DE3) incubated for 15 mins before addition of [3H]-SAM and poly(dI-dC).poly(dI-dC) by liquid scintillation counting based radioactive methylation assay
Measurement: IC50 = 80900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 334.46, ALogP 3.67, HBA 3, HBD 2, PSA 37.19, QED 0.72
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C4(C)C)c2)[nH]1
InChIKey: UCBNDXRILWMIMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 332.41, ALogP 3.99, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C43CCC(F)(F)CC3)c2)[nH]1
InChIKey: NAAHVKRPCZFVOM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.45, ALogP 5.15, HBA 3, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C43CCN(S(C)(=O)=O)CC3)c2)[nH]1
InChIKey: JMDSVRMAYYSENE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 451.55, ALogP 3, HBA 5, HBD 2, PSA 108.05, QED 0.64
Compound (SMILES): Cc1ccc2c(NC3CC3)noc2c1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: GKHRCPZFLYMLTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 373.46, ALogP 5.14, HBA 4, HBD 2, PSA 67.16, QED 0.67
Compound (SMILES): O=C1Nc2cc(-c3cccc4c(NC5CC5)noc34)ccc2C12CCCC2
InChIKey: FMACVBBLXLSZNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 359.43, ALogP 4.83, HBA 4, HBD 2, PSA 67.16, QED 0.7
Compound (SMILES): O=C1Nc2cc(-c3cccc4c(NC5CC5)noc34)c(Cl)cc2C12CCCC2
InChIKey: GMYMMGTTYREQNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.87, ALogP 5.49, HBA 4, HBD 2, PSA 67.16, QED 0.62
Compound (SMILES): Cc1ccc2c(NC3CC3)noc2c1-c1ccc2c(c1)NC(=O)C2(C)C
InChIKey: UJCYTKARKXZVKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 347.42, ALogP 4.61, HBA 4, HBD 2, PSA 67.16, QED 0.73
Compound (SMILES): Cc1ccc2c(NC3CC3)noc2c1-c1ccc2c(c1)NC(=O)C21CCOCC1
InChIKey: XCPWZMWMURVARY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 389.46, ALogP 4.38, HBA 5, HBD 2, PSA 76.39, QED 0.7
Compound (SMILES): Cc1ccc2c(NC3CC3)noc2c1-c1ccc2c(c1)NC(=O)C21CCC(F)(F)CC1
InChIKey: MQIQLCMOHRXXEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 423.46, ALogP 5.78, HBA 4, HBD 2, PSA 67.16, QED 0.56
Compound (SMILES): Cc1ccc2c(N)noc2c1-c1ccc2c(c1)NC(=O)C2(C)C
InChIKey: ARCQYDATEHIVDM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 307.35, ALogP 3.62, HBA 4, HBD 2, PSA 81.15, QED 0.72
Compound (SMILES): Cc1ccc2c(N)noc2c1-c1ccc2c(c1)NC(=O)C21CCOCC1
InChIKey: FPICUWQLNRWRRL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.39, ALogP 3.39, HBA 5, HBD 2, PSA 90.38, QED 0.7
Compound (SMILES): Cc1ccc2c(N)noc2c1-c1ccc2c(c1)NC(=O)C21CCC(F)(F)CC1
InChIKey: YMITULFLFLCPPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 383.4, ALogP 4.78, HBA 4, HBD 2, PSA 81.15, QED 0.63
Compound (SMILES): Cc1ccn2c(N)nnc2c1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: LVQZJYFLUSHBJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using biotinylated ATF2 as substrate preincubated for 1 hr measured after 1 hr by FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 333.4, ALogP 3.05, HBA 5, HBD 2, PSA 85.31, QED 0.72
Compound (SMILES): COc1cc2c(CNS(=O)(=O)C(F)(F)F)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC
InChIKey: SQOFJIGIVHYGSA-UHFFFAOYSA-N
Target: Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06210
Assay: Noncompetitive inhibition of GFAT in presence of fructose-6-phosphate
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 512.51, ALogP 4.21, HBA 7, HBD 1, PSA 103.82, QED 0.43
Compound (SMILES): N[C@@H](CNC(=O)CBr)C(=O)O
InChIKey: TXNAFLOXAUKSGT-VKHMYHEASA-N
Target: Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06210
Assay: Irreversible inhibition of GFAT
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 225.04, ALogP -1.09, HBA 3, HBD 3, PSA 92.42, QED 0.53
Compound (SMILES): COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)O
InChIKey: IXTGTEFAVXEHRV-HRJJCQLASA-N
Target: Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06210
Assay: Irreversible inhibition of GFAT
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 216.19, ALogP -1.76, HBA 5, HBD 3, PSA 118.72, QED 0.37
Compound (SMILES): O=c1n(Cc2ccc(C(F)(F)F)nc2)nc2c(-c3ccncc3)c(-c3ccc(Cl)cc3)cnn12
InChIKey: LOLQZUDLOOHVCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]BMS-725519 from rat brain CB1 receptor after 90 mins by scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 482.85, ALogP 4.74, HBA 7, HBD 0, PSA 77.97, QED 0.37
Compound (SMILES): [3H]c1cc(-c2cnn3c(=O)n(Cc4ccc(C(F)(F)F)nc4[3H])nc3c2-c2ccncc2)ccc1Cl
InChIKey: LOLQZUDLOOHVCH-VUCQBUQISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells after 90 mins by scintillation counting
Measurement: Kd = 3.95 nM (pChEMBL 8.399999618530273)
Descriptors: MW 482.85, ALogP 4.74, HBA 7, HBD 0, PSA 77.97, QED 0.37
Compound (SMILES): CCCCCCOC(=O)c1ccc(Nc2c([N+](=O)[O-])cc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIKey: IEYJQEQLVBVCAQ-UHFFFAOYSA-N
Target: 14-3-3 protein sigma (SINGLE PROTEIN), Homo sapiens
UniProt: P31947
Assay: Binding affinity to histidine-tagged human recombinant 14-3-3sigma by transferred NOESY analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 431.4, ALogP 4.68, HBA 8, HBD 2, PSA 161.91, QED 0.22
Compound (SMILES): CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/CSCCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)NCC(=O)O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: YEQHGJJIOZFVPJ-LCXIYJQGSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of PPIase activity of human recombinant cyclophilin-A using succinyl-Ala-Ala-Pro-Phe-4-nitroanilide as substrate by protease coupled assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 2138.51
Compound (SMILES): N#CC1(CC(=O)O)C2CC3CC(C2)CC1C3
InChIKey: RUBHNPNCPXGKIE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 219.28, ALogP 2.43, HBA 2, HBD 1, PSA 61.09, QED 0.78
Compound (SMILES): O=C(N1CCC(CCSc2ncc[nH]2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: VIZJXCKMUZHUJJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 373.57, ALogP 4.35, HBA 3, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): O=C(O)CC1C2CC3CC(C2)CC1C3
InChIKey: KVBKBENCOHRLFW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 194.27, ALogP 2.53, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C(O)C1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3
InChIKey: TZIKHLIKPKWUEX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 274.33, ALogP 3.6, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): O=C(O)CCC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3
InChIKey: KDVLEVKTUICHSJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 302.39, ALogP 4.38, HBA 1, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)CCCCC1
InChIKey: WHXOPAKVYBEIRH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 9545 nM (pChEMBL 5.019999980926514)
Descriptors: MW 236.29, ALogP 3.5, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)CC2CCC1C2
InChIKey: LLNOJCXJWAPFDE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 2621 nM (pChEMBL 5.579999923706055)
Descriptors: MW 248.3, ALogP 3.36, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)CC2CCC(C2)C1
InChIKey: VVGPNFCVODSBFW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 2381 nM (pChEMBL 5.619999885559082)
Descriptors: MW 262.32, ALogP 3.75, HBA 1, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): COC12CCC(CC1)C(CC(=O)O)(c1ccc(F)cc1)C2
InChIKey: UXUNMAHZRLDHIA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 292.35, ALogP 3.52, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)CC2(CCCCC2)C1
InChIKey: QDDYOAKFRDEMMV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 1016 nM (pChEMBL 5.989999771118164)
Descriptors: MW 276.35, ALogP 4.28, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)C2CCCC1CCC2
InChIKey: FSAKMATXHVNLEI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 276.35, ALogP 4.14, HBA 1, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)C2CCCC1COC2
InChIKey: UEEXLIOOVWMWCE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 3954 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.32, ALogP 2.98, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)C2CCCC1CC(O)C2
InChIKey: IWHFKGHTOJXPKP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 292.35, ALogP 3.11, HBA 2, HBD 2, PSA 57.53, QED 0.9
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)C2CC3CC1CC(C2)O3
InChIKey: NTEKYAWXKWOOGA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 6508 nM (pChEMBL 5.190000057220459)
Descriptors: MW 290.33, ALogP 3.13, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)C2CC3CC1CC(F)(C3)C2
InChIKey: OBFCPAXGZCEUPX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 1616 nM (pChEMBL 5.789999961853027)
Descriptors: MW 306.35, ALogP 4.09, HBA 1, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): COC12CC3CC(C1)C(CC(=O)O)(c1ccc(F)cc1)C(C3)C2
InChIKey: YHIJITNGHNTZEK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 318.39, ALogP 3.76, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1(O)C3
InChIKey: GKCAELKDRZKJIS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 4705 nM (pChEMBL 5.329999923706055)
Descriptors: MW 304.36, ALogP 3.11, HBA 2, HBD 2, PSA 57.53, QED 0.9
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)C2CC3CC(C2)C(O)C1C3
InChIKey: KOZSZPHYRMXVGE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.36, ALogP 2.97, HBA 2, HBD 2, PSA 57.53, QED 0.9
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)C2CC3CC1CC(O)(C3)C2
InChIKey: DIRQXAMRAFQSMR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.36, ALogP 3.11, HBA 2, HBD 2, PSA 57.53, QED 0.9
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)C2CC3CC1CC(C2)C3O
InChIKey: YIGCUJGCSFULOT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 304.36, ALogP 2.97, HBA 2, HBD 2, PSA 57.53, QED 0.9
Compound (SMILES): CC1(O)C2CC3CC(C2)C(CC(=O)O)(c2ccc(F)cc2)C1C3
InChIKey: TXNHIVWODGVELE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 4446 nM (pChEMBL 5.349999904632568)
Descriptors: MW 318.39, ALogP 3.36, HBA 2, HBD 2, PSA 57.53, QED 0.9
Compound (SMILES): O=C(O)CC1(c2cccc(F)c2)C2CC3CC(C2)CC1C3
InChIKey: WVDLXPCYCLQJDS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 288.36, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): COc1ccc(C2(CC(=O)O)C3CC4CC(C3)CC2C4)cc1
InChIKey: QLUCKVGEYHYZQX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 300.4, ALogP 3.86, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): Cc1ccc(C2(CC(=O)O)C3CC4CC(C3)CC2C4)cc1
InChIKey: JZFGILXNPQHSTO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 284.4, ALogP 4.16, HBA 1, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): O=C(O)CC1(c2ccc(Cl)cc2)C2CC3CC(C2)CC1C3
InChIKey: LZKWXNMCVNQXEH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 304.82, ALogP 4.51, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): O=C(O)CC1(c2cccc(Cl)c2)C2CC3CC(C2)CC1C3
InChIKey: PEKLYQGZHGLVOB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 304.82, ALogP 4.51, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): N#Cc1cccc(C2(CC(=O)O)C3CC4CC(C3)CC2C4)c1
InChIKey: DFDMKJOFONGPBX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 295.38, ALogP 3.73, HBA 2, HBD 1, PSA 61.09, QED 0.92
Compound (SMILES): O=C(O)CC1(c2ccccc2)C2CC3CC(C2)CC1C3
InChIKey: UOHUGQYVSQANTJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 270.37, ALogP 3.86, HBA 1, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): O=C(O)CC1(Cc2ccccc2)C2CC3CC(C2)CC1C3
InChIKey: ACBLWEKLASKGDT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 284.4, ALogP 4.15, HBA 1, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): O=C(O)CC1(Cc2ccccc2Cl)C2CC3CC(C2)CC1C3
InChIKey: KPTQADNKXRYGNW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 318.84, ALogP 4.8, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(O)CC1(Cc2cccc(Cl)c2)C2CC3CC(C2)CC1C3
InChIKey: ANFXMUKLRZSUJQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 318.84, ALogP 4.8, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(O)CC1(CCc2ccccc2)C2CC3CC(C2)CC1C3
InChIKey: NGTJACVQOLODSA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 298.43, ALogP 4.54, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2F)c2cccnc2c1=O
InChIKey: MWFHVQNNTSBGCH-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 476.48, ALogP 3.81, HBA 6, HBD 1, PSA 76.46, QED 0.47
Compound (SMILES): COc1ccc2c(n1)c(=O)c(C(=O)Nc1ccc(N3CCOCC3)cc1)cn2Cc1c(F)cccc1F
InChIKey: OKWBEFGFVXJFDV-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 506.51, ALogP 3.82, HBA 7, HBD 1, PSA 85.69, QED 0.43