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Compound Detail

CHEMBL474770

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Cc1cnc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL474770
Phase Preclinical
Structure Type MOL
InChI Key VDMYZVVOWGYDCM-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
5.08
ALogP
3
HBA
1
HBD
42.0
PSA (Ų)
0.69
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2OS
MW 360.48
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.63

Activity Summary

EC50 3 meas. best 6.46
Ki 3 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 8.39 7.6733 4.1 3
Glucocorticoid receptor
CHEMBL2034
 EC50 6.46 6.2267 345.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 4.1 nM 8.39 Displacement of FITC-dexamethasone from human recombinant glucocorticoid recepto... 19321341
Glucocorticoid receptor Ki = 12.7 nM 7.9 Displacement of FITC-dexamethasone from human recombinant glucocorticoid recepto... 19321341
Glucocorticoid receptor Ki = 187.0 nM 6.73 Displacement of FITC-dexamethasone from human recombinant glucocorticoid recepto... 19321341
Glucocorticoid receptor EC50 = 345.0 nM 6.46 Transrepression activity at GR in PMA-stimulated human A549 cells assessed as in... 19321341
Glucocorticoid receptor EC50 = 609.8 nM 6.21 Transrepression activity at GR in PMA-stimulated human A549 cells assessed as in... 19321341
Glucocorticoid receptor EC50 = 972.5 nM 6.01 Transrepression activity at GR in PMA-stimulated human A549 cells assessed as in... 19321341

Literature References

PubMed DOI Target Context # Activities
19321341 10.1016/j.bmcl.2009.03.006 Glucocorticoid receptor 9
19321341 10.1016/j.bmcl.2009.03.006 Mineralocorticoid receptor 2
19321341 10.1016/j.bmcl.2009.03.006 Unchecked 2
19321341 10.1016/j.bmcl.2009.03.006 Progesterone receptor 1
19321341 10.1016/j.bmcl.2009.03.006 Estrogen receptor 1
19321341 10.1016/j.bmcl.2009.03.006 Androgen receptor 1

Data from ChEMBL 36 via Core Engine