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Compound Detail

CHEMBL1801012

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CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1801012
Phase Preclinical
Structure Type MOL
InChI Key BEOADSCNJSAOSW-KRWDZBQOSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
4.65
ALogP
4
HBA
2
HBD
62.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N2O2S
MW 352.46
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.74

Activity Summary

EC50 8 meas. best 7.53
Ki 6 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 8.92 8.92 1.2 2
Glucocorticoid receptor
CHEMBL2034
 EC50 7.53 6.9875 29.5 8
Progesterone receptor
CHEMBL208
 Ki 6.56 6.56 273.0 2
Androgen receptor
CHEMBL1871
 Ki 5.98 5.98 1058.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 1.2 nM 8.92 Displacement of GS-red from GRapha by fluorescence polarization assay 21073190
Glucocorticoid receptor Ki = 1.2 nM 8.92 Displacement of GS-red from glucocorticoid receptor by fluorescence polarization... 21899328
Glucocorticoid receptor EC50 = 29.5 nM 7.53 Transrepression activity of glucocorticoid receptor in human A549 cells assessed... 21073190
Glucocorticoid receptor EC50 = 29.5 nM 7.53 Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated... 21899328
Glucocorticoid receptor EC50 = 40.9 nM 7.39 Transrepression activity of glucocorticoid receptor in human A549 cells expressi... 21073190
Glucocorticoid receptor EC50 = 40.9 nM 7.39 Transrepression activity at glucocorticoid receptor alpha in phorbol myristate a... 21899328
Glucocorticoid receptor EC50 = 250.7 nM 6.6 Transactivation activity at glucocorticoid receptor in human 13D3/Huh7 cells ass... 21073190
Glucocorticoid receptor EC50 = 251.0 nM 6.6 Transactivation activity at glucocorticoid receptor alpha human 13D3/Huh7 cells ... 21899328
Progesterone receptor Ki = 273.0 nM 6.56 Binding affinity to progesterone receptor by fluorescence polarization assay 21073190
Progesterone receptor Ki = 273.0 nM 6.56 Displacement of fluorescently labeled ligand from progesterone receptor by fluor... 21899328
Glucocorticoid receptor EC50 = 372.1 nM 6.43 Transactivation activity of glucocorticoid receptor ligand binding domain expres... 21073190
Glucocorticoid receptor EC50 = 372.0 nM 6.43 Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inducti... 21899328
Androgen receptor Ki = 1058.0 nM 5.98 Binding affinity to androgen receptor by fluorescence polarization assay 21073190
Androgen receptor Ki = 1058.0 nM 5.98 Displacement of fluorescently labeled ligand from androgen receptor by fluoresce... 21899328

Literature References

PubMed DOI Target Context # Activities
21073190 10.1021/jm100957a Glucocorticoid receptor 9
21899328 10.1021/jm200879j Glucocorticoid receptor 9
21073190 10.1021/jm100957a Unchecked 3
21073190 10.1021/jm100957a Rattus norvegicus 2
21073190 10.1021/jm100957a Progesterone receptor 1
21073190 10.1021/jm100957a Androgen receptor 1
21073190 10.1021/jm100957a Estrogen receptor 1
21073190 10.1021/jm100957a Mineralocorticoid receptor 1
21899328 10.1021/jm200879j Mineralocorticoid receptor 1
21899328 10.1021/jm200879j Estrogen receptor 1
21899328 10.1021/jm200879j Androgen receptor 1
21899328 10.1021/jm200879j Progesterone receptor 1

Data from ChEMBL 36 via Core Engine