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Compound Detail

CHEMBL305915

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CCOc1ccc(Br)cc1-c1cc(Nc2ccc(CC(=O)NO)cc2)nc(N)n1

Basic Information

ChEMBL ID CHEMBL305915
Phase Preclinical
Structure Type MOL
InChI Key WZLPJJYCWCZJSF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

458.3
MW (Da)
3.68
ALogP
7
HBA
4
HBD
122.4
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20BrN5O3
MW 458.32
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.11

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1-acyl-sn-glycerol-3-phosphate acyltransferase beta
CHEMBL4772
IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
15081029 10.1016/j.bmcl.2004.01.104 1-acyl-sn-glycerol-3-phosphate acyltransferase beta 1
15081029 10.1016/j.bmcl.2004.01.104 K562 1
15081029 10.1016/j.bmcl.2004.01.104 DU-145 1

Data from ChEMBL 36 via Core Engine