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Compound Detail

CHEMBL314991

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CC[C@]1(c2ccncc2)CCC(=O)N(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL314991
Phase Preclinical
Structure Type MOL
InChI Key OARDVZKLHOPQIH-CYBMUJFWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

232.3
MW (Da)
1.51
ALogP
3
HBA
0
HBD
50.3
PSA (Ų)
0.73
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 C13H16N2O2
MW 232.28
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.21

Activity Summary

IC50 1 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 30000.0 nM 4.52 Inhibition of Cytochrome P450 19A1 in human placenta 2391706

Literature References

PubMed DOI Target Context # Activities
2391706 10.1021/jm00171a052 Aromatase 1

Data from ChEMBL 36 via Core Engine