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Compound Detail

CHEMBL493593

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CC(C)(C)n1ncc(OCc2ccc(CCCCF)cc2)c(Cl)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493593
Phase Preclinical
Structure Type MOL
InChI Key KXTQTSAQSJMKLA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

366.9
MW (Da)
4.52
ALogP
4
HBA
0
HBD
44.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24ClFN2O2
MW 366.86
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.91

Activity Summary

IC50 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 15.0 nM 7.82 Inhibition of mitochondrial complex 1 in bovine heart mitochondria assessed as e... 18422306

Literature References

PubMed DOI Target Context # Activities
18422306 10.1021/jm701443n ADMET 4
18422306 10.1021/jm701443n Heart 2
18422306 10.1021/jm701443n Lung 2
18422306 10.1021/jm701443n Liver 2
18422306 10.1021/jm701443n Femur 2
18422306 10.1021/jm701443n Blood 2
18422306 10.1021/jm701443n Unchecked 1

Data from ChEMBL 36 via Core Engine