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Compound Detail

CHEMBL227695

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CC(C)C[C@@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL227695
Phase Preclinical
Structure Type MOL
InChI Key VBNOPZVOGBGCQR-SNVBAGLBSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.3
MW (Da)
4.72
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18F6N2O2
MW 408.34
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.51

Activity Summary

EC50 1 meas. best 7.57
Ki 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 EC50 7.57 7.57 27.0 1
Androgen receptor
CHEMBL1871
 Ki 6.96 6.96 109.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor EC50 = 27.0 nM 7.57 Agonist activity at human androgen receptor expressed in CV1 cells by transcript... 17439112
Androgen receptor Ki = 109.0 nM 6.96 Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells 17439112

Literature References

PubMed DOI Target Context # Activities
17439112 10.1021/jm061329j Androgen receptor 3

Data from ChEMBL 36 via Core Engine