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Compound Detail

CHEMBL4091399

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COc1ccc(OC)c(N2CCN(C(=O)c3ccc(Cl)cc3)C(C)C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4091399
Phase Preclinical
Structure Type MOL
InChI Key VBILMTNSWHFDNE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

388.9
MW (Da)
3.23
ALogP
4
HBA
0
HBD
59.1
PSA (Ų)
0.81
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 C20H21ClN2O4
MW 388.85
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.12

Activity Summary

IC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA (8-3)-desaturase
CHEMBL5727
 IC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA (8-3)-desaturase IC50 = 360.0 nM 6.44 Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincub... 29023121

Literature References

PubMed DOI Target Context # Activities
29023121 10.1021/acs.jmedchem.7b01210 Acyl-CoA (8-3)-desaturase 2

Data from ChEMBL 36 via Core Engine