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Compound Detail

CHEMBL494747

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COc1ccc(-c2nc3ccc(NCc4ccc(C)c(C)c4)cc3n(CCNC(C)=O)c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494747
Phase Preclinical
Structure Type MOL
InChI Key ITRSXXVLXWPSCR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
4.44
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.40
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 C28H30N4O3
MW 470.57
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.33

Activity Summary

IC50 2 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.58 7.58 26.0 1
Stearoyl-CoA desaturase
CHEMBL5555
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 26.0 nM 7.58 Inhibition of rat microsomal Delta-9-desaturase 19249203
Stearoyl-CoA desaturase IC50 = 130.0 nM 6.89 Inhibition of Delta-9-desaturase in human HepG2 cells 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