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Compound Detail

CHEMBL271261

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CC12CCC(C)(O1)[C@H]1C(=O)N(c3c(N)ccc4nccn34)C(=O)[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL271261
Phase Preclinical
Structure Type MOL
InChI Key RMEGAJCBGZGRNA-GKUGFIGPSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
1.36
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.80
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 C17H18N4O3
MW 326.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.08

Activity Summary

IC50 1 meas. best 7.16
Ki 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 7.57 7.57 27.0 1
Androgen receptor
CHEMBL1871
 IC50 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 27.0 nM 7.57 Displacement of [3H]DHT from human androgen receptor in MDA453 cells 18291644
Androgen receptor IC50 = 70.0 nM 7.16 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

Data from ChEMBL 36 via Core Engine