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Compound Detail

CHEMBL3085537

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O=C1C[C@@H]2C(=O)CC[C@H]2[C@@H]2CC[C@H]3CCCC[C@@H]3[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3085537
Phase Preclinical
Structure Type MOL
InChI Key XKNHIHRKJHCNKI-GBDSDXLESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

260.4
MW (Da)
3.39
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24O2
MW 260.38
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 1.42

Activity Summary

IC50 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL3072
 IC50 7.05 7.05 89.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 89.13 nM 7.05 Inhibitory concentration against recombinant rat androgen receptor expressed in ... 16134935

Literature References

PubMed DOI Target Context # Activities
16134935 10.1021/jm050403f Androgen receptor 1

Data from ChEMBL 36 via Core Engine