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Compound Detail

CHEMBL7844

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C=CCC1Oc2cccc(C(=O)OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7844
Phase Preclinical
Structure Type MOL
InChI Key ATDPSUIIYYUMNQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

375.5
MW (Da)
5.76
ALogP
4
HBA
1
HBD
47.6
PSA (Ų)
0.55
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25NO3
MW 375.47
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.61

Activity Summary

Ki 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 400.0 nM 6.4 Binding affinity towards human glucocorticoid receptor (GR) was determined using... 12620078

Literature References

PubMed DOI Target Context # Activities
12620078 10.1021/jm020335m Glucocorticoid receptor 5

Data from ChEMBL 36 via Core Engine