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Compound Detail

CHEMBL238331

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O=c1cc(Cl)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238331
Phase Preclinical
Structure Type MOL
InChI Key DHGDSKLRFDOJEF-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

358.7
MW (Da)
4.11
ALogP
2
HBA
1
HBD
36.1
PSA (Ų)
0.84
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 C13H9ClF6N2O
MW 358.67
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.06

Activity Summary

EC50 1 meas. best 9.05
Ki 1 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 9.3 9.3 0.5 1
Androgen receptor
CHEMBL1871
 EC50 9.05 9.05 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 0.5 nM 9.3 Binding affinity to human AR 17267219
Androgen receptor EC50 = 0.89 nM 9.05 Agonist activity at human AR 17267219

Literature References

PubMed DOI Target Context # Activities
17267219 10.1016/j.bmcl.2007.01.001 Androgen receptor 5
17267219 10.1016/j.bmcl.2007.01.001 Unchecked 4

Data from ChEMBL 36 via Core Engine