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Compound Detail

CHEMBL236320

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CCn1nc(C)c(Br)c1C(=O)NCC(O)(CC1(C)CCCc2ccccc21)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL236320
Phase Preclinical
Structure Type MOL
InChI Key DPCWMMYFTXHIPG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

502.4
MW (Da)
4.68
ALogP
4
HBA
2
HBD
67.2
PSA (Ų)
0.60
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27BrF3N3O2
MW 502.38
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.69

Activity Summary

IC50 1 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 7.39 7.39 40.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 40.74 nM 7.39 Binding affinity to glucocorticoid receptor 17616395

Literature References

PubMed DOI Target Context # Activities
17616395 10.1016/j.bmcl.2007.06.066 Glucocorticoid receptor 5

Data from ChEMBL 36 via Core Engine