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Compound Detail

CHEMBL391940

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

Basic Information

ChEMBL ID CHEMBL391940
Phase Preclinical
Structure Type MOL
InChI Key JKCIMYYCDWBLIR-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

406.2
MW (Da)
4.87
ALogP
2
HBA
1
HBD
36.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11F9N2O
MW 406.25
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.06

Activity Summary

EC50 1 meas. best 7.34
Ki 1 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 EC50 7.34 7.34 46.0 1
Androgen receptor
CHEMBL1871
 Ki 6.94 6.94 116.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor EC50 = 46.0 nM 7.34 Agonist activity at human AR 17267219
Androgen receptor Ki = 116.0 nM 6.94 Binding affinity to human AR 17267219

Literature References

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

Data from ChEMBL 36 via Core Engine