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Compound Detail

CHEMBL493613

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CC(F)COc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493613
Phase Preclinical
Structure Type MOL
InChI Key FOLIPIJUUQURLN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

368.8
MW (Da)
3.97
ALogP
5
HBA
0
HBD
53.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22ClFN2O3
MW 368.84
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.11

Activity Summary

IC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.1 8.1 8.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8.0 nM 8.1 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