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Compound Detail

CHEMBL3353242

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CCOC(=O)C(C)OCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3353242
Phase Preclinical
Structure Type MOL
InChI Key GDDUJUFLJKMFCK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.6
MW (Da)
4.56
ALogP
4
HBA
2
HBD
76.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H42N2O4
MW 422.61
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness -0.82

Activity Summary

IC50 1 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.36 8.36 4.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4.4 nM 8.36 Inhibition of recombinant purified chicken soluble epoxide hydrolase using fluor... 25479771

Literature References

PubMed DOI Target Context # Activities
25479771 10.1016/j.bmcl.2014.11.053 Unchecked 1

Data from ChEMBL 36 via Core Engine