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Compound Detail

CHEMBL1090801

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C=CC[C@@H]1Oc2ccc(OC#N)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1090801
Phase Preclinical
Structure Type MOL
InChI Key VMLKBVXDJAFFDO-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
5.84
ALogP
5
HBA
1
HBD
63.5
PSA (Ų)
0.53
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 C24H24N2O3
MW 388.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.81

Activity Summary

Ki 1 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 7.29 7.29 51.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 51.0 nM 7.29 Displacement of [3H]DEX from human glucocorticoid receptor 20334371

Literature References

PubMed DOI Target Context # Activities
20334371 10.1021/jm901452y Glucocorticoid receptor 2

Data from ChEMBL 36 via Core Engine