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Compound Detail

CHEMBL1093625

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C=C1CCC(Br)C(C)(C)[C@H]1Cc1cc(OC)c(Br)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1093625
Phase Preclinical
Structure Type MOL
InChI Key UHRXKJFPPKYYEC-HKALDPMFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

418.2
MW (Da)
5.46
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.52
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H22Br2O2
MW 418.17
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.96

Activity Summary

Ki 1 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 5.61 5.61 2465.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 2465.0 nM 5.61 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