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Compound Detail

CHEMBL220908

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O=C(Nc1ccc(I)cc1)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220908
Phase Preclinical
Structure Type MOL
InChI Key IACMLLFDXCJLQI-MAEOIBBWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

454.3
MW (Da)
4.94
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20FIN2O2
MW 454.28
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.54

Activity Summary

IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 1.0 nM 9.0 Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent... 16949285

Literature References

PubMed DOI Target Context # Activities
16949285 10.1016/j.bmcl.2006.08.078 Bifunctional epoxide hydrolase 2 2

Data from ChEMBL 36 via Core Engine