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Compound Detail

CHEMBL3353243

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COC(=O)c1ccc(C(=O)N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3353243
Phase Preclinical
Structure Type MOL
InChI Key JMLADGMDEMSMTP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

465.4
MW (Da)
3.80
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.66
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 C22H22F3N3O5
MW 465.43
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.48

Activity Summary

IC50 1 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.85 8.85 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.4 nM 8.85 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 Liver microsome 2
25479771 10.1016/j.bmcl.2014.11.053 ADMET 2
25479771 10.1016/j.bmcl.2014.11.053 Unchecked 1
25479771 10.1016/j.bmcl.2014.11.053 No relevant target 1

Data from ChEMBL 36 via Core Engine