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Compound Detail

CHEMBL494168

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

Basic Information

ChEMBL ID CHEMBL494168
Phase Preclinical
Structure Type MOL
InChI Key YGYDDUATNWKRHV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

496.9
MW (Da)
3.40
ALogP
8
HBA
2
HBD
111.0
PSA (Ų)
0.38
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 C24H22ClFN6O3
MW 496.93
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.51

Activity Summary

IC50 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.12 6.12 750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 750.0 nM 6.12 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