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Compound Detail

CHEMBL77940

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CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(=O)O)cc2)nc(N)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL77940
Phase Preclinical
Structure Type MOL
InChI Key WZZRMMAGZDBKAI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

429.3
MW (Da)
4.33
ALogP
6
HBA
3
HBD
110.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17BrN4O3
MW 429.27
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1-acyl-sn-glycerol-3-phosphate acyltransferase beta
CHEMBL4772
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1-acyl-sn-glycerol-3-phosphate acyltransferase beta IC50 = 2700.0 nM 5.57 Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed... 15081029

Literature References

PubMed DOI Target Context # Activities
15081029 10.1016/j.bmcl.2004.01.104 1-acyl-sn-glycerol-3-phosphate acyltransferase beta 1

Data from ChEMBL 36 via Core Engine