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Compound Detail

CHEMBL186591

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CCCCN1C(=S)N(c2ccc(C#N)c(I)c2)C(=O)C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL186591
Phase Preclinical
Structure Type MOL
InChI Key PBHJDCXHFZKITB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

427.3
MW (Da)
3.68
ALogP
3
HBA
0
HBD
47.3
PSA (Ų)
0.54
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 C16H18IN3OS
MW 427.31
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.13

Activity Summary

Ki 1 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL3072
 Ki 6.93 6.93 117.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 117.0 nM 6.93 Inhibition of rat prostate cytosolic androgen receptor 15454212

Literature References

PubMed DOI Target Context # Activities
15454212 10.1016/j.bmcl.2004.08.031 Androgen receptor 1

Data from ChEMBL 36 via Core Engine