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Compound Detail

CHEMBL464764

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Cc1cccc(Oc2ccc(C#N)c(C(F)(F)F)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL464764
Phase Preclinical
Structure Type MOL
InChI Key RKGPWAIQCDEIFV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

277.2
MW (Da)
4.68
ALogP
2
HBA
0
HBD
33.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10F3NO
MW 277.25
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.55

Activity Summary

IC50 2 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 6.11 5.945 770.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 770.0 nM 6.11 Displacement of [3H]DHT from human cloned androgen receptor expressed in insect ... 19286380
Androgen receptor IC50 = 1680.0 nM 5.78 Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cel... 19201190

Literature References

PubMed DOI Target Context # Activities
19201190 10.1016/j.bmcl.2009.01.063 Androgen receptor 2
19286380 10.1016/j.bmcl.2009.02.104 Androgen receptor 2

Data from ChEMBL 36 via Core Engine