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Compound Detail

CHEMBL504179

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CSc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL504179
Phase Preclinical
Structure Type MOL
InChI Key BHGCWADCRHBUMS-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
5.09
ALogP
3
HBA
0
HBD
33.0
PSA (Ų)
0.74
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10F3NOS
MW 309.31
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.47

Activity Summary

IC50 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 7.66 7.395 22.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 22.0 nM 7.66 Antagonist activity at human androgen receptor expressed in human MDA-MB-231 cel... 19286380
Androgen receptor IC50 = 74.0 nM 7.13 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