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Compound Detail

CHEMBL403668

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CC12CCC(C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL403668
Phase Preclinical
Structure Type MOL
InChI Key IDBFQWPIXHNQQC-ZPVISIIKSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

422.2
MW (Da)
2.61
ALogP
4
HBA
0
HBD
70.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15IN2O3
MW 422.22
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.27

Activity Summary

IC50 1 meas. best 8.15
Ki 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 9.0 9.0 1.0 1
Androgen receptor
CHEMBL1871
 IC50 8.15 8.15 7.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 1.0 nM 9.0 Displacement of [3H]DHT from human androgen receptor in MDA453 cells 18291644
Androgen receptor IC50 = 7.0 nM 8.15 Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosp... 18291644

Literature References

PubMed DOI Target Context # Activities
18291644 10.1016/j.bmcl.2008.02.006 Androgen receptor 2
18291644 10.1016/j.bmcl.2008.02.006 Liver microsomes 1

Data from ChEMBL 36 via Core Engine