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Compound Detail

CHEMBL221014

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

Basic Information

ChEMBL ID CHEMBL221014
Phase Preclinical
Structure Type MOL
InChI Key GRVHWWSPQFJFDX-KDYLLFBJSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
5.24
ALogP
3
HBA
2
HBD
59.6
PSA (Ų)
0.66
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20F4N2O3
MW 412.38
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.26

Activity Summary

IC50 2 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 9.05 9.05 0.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 0.9 nM 9.05 Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent... 16949285
Bifunctional epoxide hydrolase 2 IC50 = 0.9 nM 9.05 Inhibition of human recombinant soluble epoxide hydrolase 17616115

Literature References

PubMed DOI Target Context # Activities
16949285 10.1016/j.bmcl.2006.08.078 Bifunctional epoxide hydrolase 2 2
17616115 10.1021/jm070270t Bifunctional epoxide hydrolase 2 1

Data from ChEMBL 36 via Core Engine