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Compound Detail

CHEMBL451153

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COc1ccc(CO)cc1Oc1ccc(C#N)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL451153
Phase Preclinical
Structure Type MOL
InChI Key IUDWLWLSWMQDHX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

323.3
MW (Da)
3.87
ALogP
4
HBA
1
HBD
62.5
PSA (Ų)
0.93
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 C16H12F3NO3
MW 323.27
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.69

Activity Summary

IC50 1 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 6.67 6.67 216.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 216.0 nM 6.67 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

Data from ChEMBL 36 via Core Engine