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Compound Detail

CHEMBL4084502

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C[C@H]1[C@H](c2ccc(F)cc2)OC(=O)N1c1cc(Cl)cc(C#N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4084502
Phase Preclinical
Structure Type MOL
InChI Key HLILQXQIGQCPRZ-MGPLVRAMSA-N
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names

Molecular Properties

330.8
MW (Da)
4.44
ALogP
3
HBA
0
HBD
53.3
PSA (Ų)
0.82
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 C17H12ClFN2O2
MW 330.75
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA (8-3)-desaturase
CHEMBL5840
 IC50 9.28 9.28 0.5 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 974.0 ng.hr.mL-1 Mus musculus
F 74.4 % Mus musculus
MRT 4.2 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA (8-3)-desaturase IC50 = 0.52 nM 9.28 Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]D... 29023121

Literature References

PubMed DOI Target Context # Activities
29023121 10.1021/acs.jmedchem.7b01210 Mus musculus 4
29023121 10.1021/acs.jmedchem.7b01210 Acyl-CoA (8-3)-desaturase 2
29023121 10.1021/acs.jmedchem.7b01210 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine