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Compound Detail

CHEMBL151691

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CN1C(=O)CC(C)(c2ccc(N)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL151691
Phase Preclinical
Structure Type MOL
InChI Key CHYHXQPYXJMIAD-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

218.3
MW (Da)
0.92
ALogP
3
HBA
1
HBD
63.4
PSA (Ų)
0.56
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 C12H14N2O2
MW 218.26
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.27

Activity Summary

IC50 2 meas. best 5.0
Ki 1 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 5.76 5.76 1750.0 1
Aromatase
CHEMBL1978
 IC50 5.0 4.9 10040.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 1750.0 nM 5.76 Inhibition of Cytochrome P450 19A1 against testosterone at 1.5 uM (Km=0.13 uM) 3754286
Aromatase IC50 = 10040.0 nM 5.0 Inhibition of Cytochrome P450 19A1 against Androstenedione at 0.25 uM (Km=55 nM) 3754286
Aromatase IC50 = 15660.0 nM 4.8 Inhibition of Cytochrome P450 19A1 against testosterone at 1.5 uM (Km=0.13 uM) 3754286

Literature References

PubMed DOI Target Context # Activities
3754286 10.1021/jm00154a016 Aromatase 3
3754286 10.1021/jm00154a016 Cholesterol side-chain cleavage enzyme, mitochondrial 1

Data from ChEMBL 36 via Core Engine