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Compound Detail

CHEMBL416465

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C=C(CO)CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL416465
Phase Preclinical
Structure Type MOL
InChI Key NBUPNJQWXVQRCK-UHFFFAOYSA-N
1
Targets
2
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 0.82

Activity Summary

IC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 6.85 6.68 141.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 141.0 nM 6.85 Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid... 15026058
Glucocorticoid receptor IC50 = 310.0 nM 6.51 Inhibition of transcriptional activation 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