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Compound Detail

CHEMBL416831

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COc1cccc2c1-c1ccc3c(c1C(C/C=C/CO)O2)C(C)=CC(C)(C)N3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL416831
Phase Preclinical
Structure Type MOL
InChI Key KQQJJTGPFFCIIA-AATRIKPKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
5.34
ALogP
4
HBA
2
HBD
50.7
PSA (Ų)
0.71
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 C24H27NO3
MW 377.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 1.00

Activity Summary

IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 150.0 nM 6.82 Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid... 15026058

Literature References

PubMed DOI Target Context # Activities
15026058 10.1016/j.bmcl.2004.01.044 Glucocorticoid receptor 5
15026058 10.1016/j.bmcl.2004.01.044 Progesterone receptor 1

Data from ChEMBL 36 via Core Engine