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Compound Detail

CHEMBL1911147

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Cc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1911147
Phase Preclinical
Structure Type MOL
InChI Key JWBDTJIDUGKSDV-NRFANRHFSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
5.81
ALogP
6
HBA
1
HBD
77.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N4O2S
MW 442.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.14

Activity Summary

EC50 4 meas. best 7.58
Ki 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 8.6 8.6 2.5 1
Glucocorticoid receptor
CHEMBL2034
 EC50 7.58 6.7875 26.6 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 2.5 nM 8.6 Displacement of GS-red from glucocorticoid receptor by fluorescence polarization... 21899328
Glucocorticoid receptor EC50 = 26.6 nM 7.58 Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated... 21899328
Glucocorticoid receptor EC50 = 46.8 nM 7.33 Transrepression activity at glucocorticoid receptor alpha in phorbol myristate a... 21899328
Glucocorticoid receptor EC50 = 260.0 nM 6.58 Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibit... 21899328
Glucocorticoid receptor EC50 = 2214.0 nM 5.66 Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inducti... 21899328

Literature References

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

Data from ChEMBL 36 via Core Engine