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Compound Detail

CHEMBL513041

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C=CCOc1ccc(NC(=O)c2cccc(Cl)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513041
Phase Preclinical
Structure Type MOL
InChI Key KOBBSQRSMXSKMD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

287.8
MW (Da)
4.16
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14ClNO2
MW 287.75
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.57

Activity Summary

IC50 1 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.09 5.09 8100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8100.0 nM 5.09 Inhibition of soybean 15-lipoxygenase 19157886

Literature References

PubMed DOI Target Context # Activities
19157886 10.1016/j.bmc.2008.12.065 Unchecked 1

Data from ChEMBL 36 via Core Engine