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Compound Detail

CHEMBL494552

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COc1ccc(-c2nc3ccc(NCc4cccc(C)c4)cc3n(CCNC(C)=O)c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494552
Phase Preclinical
Structure Type MOL
InChI Key ZVDNSERVQXIYPJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
4.13
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N4O3
MW 456.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.36

Activity Summary

IC50 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stearoyl-CoA desaturase
CHEMBL5555
 IC50 7.89 7.89 13.0 1
Unchecked
CHEMBL612545
 IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stearoyl-CoA desaturase IC50 = 13.0 nM 7.89 Inhibition of Delta-9-desaturase in human HepG2 cells 19249203
Unchecked IC50 = 18.0 nM 7.75 Inhibition of rat microsomal Delta-9-desaturase 19249203

Literature References

PubMed DOI Target Context # Activities
19249203 10.1016/j.bmcl.2009.02.019 Unchecked 1
19249203 10.1016/j.bmcl.2009.02.019 Stearoyl-CoA desaturase 1

Data from ChEMBL 36 via Core Engine