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Compound Detail

CHEMBL4463708

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COc1cccc(-c2oc(CCCC(=O)O)nc2-c2ccc(Cl)c(Cl)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4463708
Phase Preclinical
Structure Type MOL
InChI Key YSOJJQKZXWMDBJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

406.3
MW (Da)
5.73
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.54
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17Cl2NO4
MW 406.27
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 310.0 nM 6.51 Inhibition of hexa-His-tagged human soluble epoxide hydrolase N-terminal phospha... 31436984

Literature References

PubMed DOI Target Context # Activities
31436984 10.1021/acs.jmedchem.9b00445 Unchecked 1

Data from ChEMBL 36 via Core Engine