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Compound Detail

CHEMBL1911151

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CCCc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1911151
Phase Preclinical
Structure Type MOL
InChI Key QWKSNMYGEFJJIU-HSZRJFAPSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
6.46
ALogP
6
HBA
1
HBD
77.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N4O2S
MW 470.60
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.00

Activity Summary

EC50 5 meas. best 7.82
Ki 2 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 8.62 8.62 2.4 1
Glucocorticoid receptor
CHEMBL2034
 EC50 7.82 7.154 15.1 5
Progesterone receptor
CHEMBL208
 Ki 6.54 6.54 285.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 2.4 nM 8.62 Displacement of GS-red from glucocorticoid receptor by fluorescence polarization... 21899328
Glucocorticoid receptor EC50 = 15.1 nM 7.82 Transrepression activity at glucocorticoid receptor alpha in phorbol myristate a... 21899328
Glucocorticoid receptor EC50 = 29.7 nM 7.53 Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated... 21899328
Glucocorticoid receptor EC50 = 36.0 nM 7.44 Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibit... 21899328
Glucocorticoid receptor EC50 = 126.0 nM 6.9 Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inducti... 21899328
Progesterone receptor Ki = 285.0 nM 6.54 Displacement of fluorescently labeled ligand from progesterone receptor by fluor... 21899328
Glucocorticoid receptor EC50 = 823.0 nM 6.08 Transactivation activity at glucocorticoid receptor alpha human 13D3/Huh7 cells ... 21899328

Literature References

PubMed DOI Target Context # Activities
21899328 10.1021/jm200879j Glucocorticoid receptor 11
21899328 10.1021/jm200879j Androgen receptor 1
21899328 10.1021/jm200879j Progesterone receptor 1

Data from ChEMBL 36 via Core Engine