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Compound Detail

CHEMBL494126

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COc1ccc(-c2nc3ccc(NCc4ccccc4)nc3n(CCNC(C)=O)c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494126
Phase Preclinical
Structure Type MOL
InChI Key RIXRJRRWRHENQZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
3.22
ALogP
7
HBA
2
HBD
98.1
PSA (Ų)
0.43
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 C25H25N5O3
MW 443.51
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.17

Activity Summary

IC50 1 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.08 6.08 840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 840.0 nM 6.08 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