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Compound Detail

CHEMBL449804

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CCOc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL449804
Phase Preclinical
Structure Type MOL
InChI Key CQLBTXZQYBMHPR-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

307.3
MW (Da)
4.77
ALogP
3
HBA
0
HBD
42.2
PSA (Ų)
0.82
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 C16H12F3NO2
MW 307.27
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.37

Activity Summary

IC50 2 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 7.33 7.125 47.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 47.0 nM 7.33 Antagonist activity at human androgen receptor expressed in human MDA-MB-231 cel... 19286380
Androgen receptor IC50 = 120.0 nM 6.92 Displacement of [3H]DHT from human cloned androgen receptor expressed in insect ... 19286380

Literature References

PubMed DOI Target Context # Activities
19286380 10.1016/j.bmcl.2009.02.104 Androgen receptor 2
19286380 10.1016/j.bmcl.2009.02.104 Syrian golden hamster 2

Data from ChEMBL 36 via Core Engine