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Compound Detail

CHEMBL3327073

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CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3327073
Phase Preclinical
Structure Type MOL
InChI Key NOOIQLUVAYRKPB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names

Molecular Properties

471.4
MW (Da)
5.13
ALogP
2
HBA
2
HBD
61.4
PSA (Ų)
0.59
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 C20H24F7N3O2
MW 471.42
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -1.23

Activity Summary

Ki 1 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL2409
 Ki 10.7 10.7 0.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 754.27 ng.hr.mL-1 Mus musculus
Cmax 135.0 nM Mus musculus
T1/2 4.5 hr Mus musculus
T1/2 0.6167 hr Homo sapiens
Tmax 2.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 Ki = 0.02 nM 10.7 Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU dis... 25079952

Literature References

PubMed DOI Target Context # Activities
25079952 10.1021/jm500694p Mus musculus 4
25079952 10.1021/jm500694p Bifunctional epoxide hydrolase 2 2
25079952 10.1021/jm500694p No relevant target 2

Data from ChEMBL 36 via Core Engine