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Compound Detail

CHEMBL3084691

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C=C[C@]1(O)C[C@H]2CC[C@@H](C1)N2c1ccc(C#N)c2ccccc12

Basic Information

ChEMBL ID CHEMBL3084691
Phase Preclinical
Structure Type MOL
InChI Key MOFYENQTLGJEFW-IGOJGBNBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
3.76
ALogP
3
HBA
1
HBD
47.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N2O
MW 304.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.02

Activity Summary

EC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL3056
EC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor EC50 = 1.995 nM 8.7 Agonist activity at androgen receptor in mouse NIH3T3 cells transiently transfec... 19856921

Literature References

PubMed DOI Target Context # Activities
19856921 10.1021/jm901149c Androgen receptor 2

Data from ChEMBL 36 via Core Engine