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Compound Detail

CHEMBL1818385

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O=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1818385
Phase Preclinical
Structure Type MOL
InChI Key PYDHHHKUANVSJV-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
4.19
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19F3N2O
MW 324.35
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.67

Activity Summary

IC50 4 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 9.4 8.755 0.4 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 0.4 nM 9.4 Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substra... 21840723
Bifunctional epoxide hydrolase 2 IC50 = 0.4 nM 9.4 Inhibition of recombinant human liver soluble epoxide hydrolase expressed in bac... 31488357
Bifunctional epoxide hydrolase 2 IC50 = 7.7 nM 8.11 Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substra... 32787085
Bifunctional epoxide hydrolase 2 IC50 = 7.7 nM 8.11 Inhibition of human recombinant sEH using CMNPC as substrate incubated for 5 min... 33945278

Literature References

PubMed DOI Target Context # Activities
27490025 10.1016/j.ejmech.2016.07.028 Mycolicibacterium smegmatis 6
31488357 10.1016/j.bmc.2019.115078 ADMET 4
32787085 10.1021/acs.jmedchem.0c00310 ADMET 3
33945278 10.1021/acs.jmedchem.0c01601 ADMET 3
21840723 10.1016/j.bmc.2011.07.034 Escherichia coli 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
31488357 10.1016/j.bmc.2019.115078 Bifunctional epoxide hydrolase 2 2
21840723 10.1016/j.bmc.2011.07.034 Mycobacterium tuberculosis 1
31488357 10.1016/j.bmc.2019.115078 No relevant target 1
23498915 10.1016/j.bmc.2013.02.028 No relevant target 1
21840723 10.1016/j.bmc.2011.07.034 Unchecked 1
21840723 10.1016/j.bmc.2011.07.034 Mycolicibacterium smegmatis 1
36804747 10.1016/j.bmc.2023.117212 Mycobacterium tuberculosis 1
21840723 10.1016/j.bmc.2011.07.034 Vero 1
21840723 10.1016/j.bmc.2011.07.034 Epoxide hydrolase B 1
21840723 10.1016/j.bmc.2011.07.034 Hydrolase, alpha/beta hydrolase fold family 1
21840723 10.1016/j.bmc.2011.07.034 Bifunctional epoxide hydrolase 2 1
21840723 10.1016/j.bmc.2011.07.034 Enterococcus faecium 1
21840723 10.1016/j.bmc.2011.07.034 Enterococcus faecalis 1
21840723 10.1016/j.bmc.2011.07.034 Bacillus anthracis 1

Data from ChEMBL 36 via Core Engine