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Compound Detail

CHEMBL3326457

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COCCO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC[C@H](O)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3326457
Phase Preclinical
Structure Type MOL
InChI Key KHILPIASAKKUJG-RRQGHBQHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

349.8
MW (Da)
1.70
ALogP
6
HBA
1
HBD
78.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20ClN3O3
MW 349.82
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.11

Activity Summary

EC50 1 meas. best 9.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 EC50 9.03 9.03 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor EC50 = 0.93 nM 9.03 Agonist activity at human androgen receptor expressed in mouse C2C12 cells by an... 25121964

Literature References

PubMed DOI Target Context # Activities
25121964 10.1021/jm5009049 No relevant target 2
25121964 10.1021/jm5009049 Androgen receptor 2
25121964 10.1021/jm5009049 Skin 1
25121964 10.1021/jm5009049 ADMET 1
25121964 10.1021/jm5009049 Unchecked 1

Data from ChEMBL 36 via Core Engine