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Compound Detail

CHEMBL1668934

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CC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1668934
Phase Preclinical
Structure Type MOL
InChI Key UAKAZEQUWPXSOS-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

345.3
MW (Da)
2.72
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18F3N3O3
MW 345.32
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.75

Activity Summary

IC50 11 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL4140
 IC50 8.55 8.55 2.8 1
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 8.43 8.0025 3.7 4
Epoxide hydrolase 1
CHEMBL1968
 IC50 7.94 7.94 11.5 1
Bifunctional epoxide hydrolase 2
CHEMBL5669
 IC50 7.1 7.1 79.0 1
Unchecked
CHEMBL612545
 IC50 6.7 6.0167 201.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.07333 hr Homo sapiens
T1/2 0.1983 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 2.8 nM 8.55 Inhibition of recombinant mouse sEH using CMNPC as substrate preincubated for 5 ... 35271276
Bifunctional epoxide hydrolase 2 IC50 = 3.7 nM 8.43 Inhibition of recombinant human sEH using CMNPC as substrate preincubated for 5 ... 35271276
Bifunctional epoxide hydrolase 2 IC50 = 3.7 nM 8.43 Inhibition of sEH (unknown origin) 37012671
Epoxide hydrolase 1 IC50 = 11.5 nM 7.94 Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases. -
Bifunctional epoxide hydrolase 2 IC50 = 12.0 nM 7.92 Inhibition of human soluble epoxide hydrolase 21211973
Bifunctional epoxide hydrolase 2 IC50 = 59.0 nM 7.23 Inhibition of soluble epoxide hydrolase in HUVEC assessed inhibition of as conve... 21211973
Bifunctional epoxide hydrolase 2 IC50 = 79.0 nM 7.1 Inhibition of rat soluble epoxide hydrolase using [3H]-t-DPPO as a substrate by ... 25079952
Unchecked IC50 = 201.0 nM 6.7 Inhibition Assay: The enzyme also can be detected based on the binding of specif... -
Unchecked IC50 = 480.0 nM 6.32 Inhibition Assay: The enzyme also can be detected based on the binding of specif... -
Unchecked IC50 = 9300.0 nM 5.03 Inhibition Assay: The enzyme also can be detected based on the binding of specif... -

Literature References

PubMed DOI Target Context # Activities
25079952 10.1021/jm500694p Bifunctional epoxide hydrolase 2 3
21211973 10.1016/j.bmcl.2010.12.042 Bifunctional epoxide hydrolase 2 2
35271276 10.1021/acs.jmedchem.1c02150 Bifunctional epoxide hydrolase 2 2
35271276 10.1021/acs.jmedchem.1c02150 Acetylcholinesterase 2
25079952 10.1021/jm500694p Rattus norvegicus 1
35271276 10.1021/acs.jmedchem.1c02150 Cholinesterase 1
37012671 10.1021/acs.jmedchem.2c01975 Bifunctional epoxide hydrolase 2 1

Data from ChEMBL 36 via Core Engine