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Compound Detail

CHEMBL494750

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COc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494750
Phase Preclinical
Structure Type MOL
InChI Key LKHLISSSJLKIRH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

513.4
MW (Da)
3.92
ALogP
8
HBA
2
HBD
111.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22Cl2N6O3
MW 513.39
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.30

Activity Summary

IC50 2 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.68 6.68 210.0 1
Stearoyl-CoA desaturase
CHEMBL5555
 IC50 6.39 6.39 410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 210.0 nM 6.68 Inhibition of rat microsomal Delta-9-desaturase 19249203
Stearoyl-CoA desaturase IC50 = 410.0 nM 6.39 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 3
19249203 10.1016/j.bmcl.2009.02.019 Liver microsomes 2
19249203 10.1016/j.bmcl.2009.02.019 Stearoyl-CoA desaturase 1
19249203 10.1016/j.bmcl.2009.02.019 Acyl-CoA (8-3)-desaturase 1
19249203 10.1016/j.bmcl.2009.02.019 Acyl-CoA 6-desaturase 1

Data from ChEMBL 36 via Core Engine