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Compound Detail

CHEMBL494754

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CC(C)(C)c1ccc(CCOc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494754
Phase Preclinical
Structure Type MOL
InChI Key XAWZLBSHJJSYAB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

362.9
MW (Da)
4.57
ALogP
4
HBA
0
HBD
44.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27ClN2O2
MW 362.90
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.05

Activity Summary

IC50 1 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.15 6.15 711.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 711.0 nM 6.15 Inhibition of mitochondrial complex 1 in bovine heart mitochondria assessed as e... 18422306

Literature References

PubMed DOI Target Context # Activities
18422306 10.1021/jm701443n Unchecked 1

Data from ChEMBL 36 via Core Engine