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Compound Detail

CHEMBL481686

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Cc1cc(C)cc(N(Cc2ccc(CO)cc2)c2cc(C(=O)N3CCCC3)n(C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL481686
Phase Preclinical
Structure Type MOL
InChI Key UFQDWXYZGWHYFO-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

417.6
MW (Da)
4.71
ALogP
4
HBA
1
HBD
48.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N3O2
MW 417.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 5.24
Ki 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 5.66 5.66 2200.0 1
Androgen receptor
CHEMBL1871
 IC50 5.24 5.24 5800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 2200.0 nM 5.66 Displacement of [3H]testosterone from wild type human androgen receptor 18571420
Androgen receptor IC50 = 5800.0 nM 5.24 Antagonist activity at wild type human recombinant androgen receptor assessed as... 18571420

Literature References

PubMed DOI Target Context # Activities
18571420 10.1016/j.bmc.2008.05.063 Androgen receptor 2

Data from ChEMBL 36 via Core Engine