Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL398226

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL398226
Phase Preclinical
Structure Type MOL
InChI Key ZYKKIXLKKTZKHV-PWSUYJOCSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

350.2
MW (Da)
1.53
ALogP
4
HBA
1
HBD
84.6
PSA (Ų)
0.78
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 C14H12BrN3O3
MW 350.17
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.53

Activity Summary

EC50 1 meas. best 9.22
Ki 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 EC50 9.22 9.22 0.6 1
Androgen receptor
CHEMBL1871
 Ki 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor EC50 = 0.6 nM 9.22 Agonist activity at human AR 17292608
Androgen receptor Ki = 1.2 nM 8.92 Binding affinity to human AR 17292608

Literature References

PubMed DOI Target Context # Activities
17292608 10.1016/j.bmcl.2007.01.076 Androgen receptor 2

Data from ChEMBL 36 via Core Engine