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Compound Detail

CHEMBL1818386

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O=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1818386
Phase Preclinical
Structure Type MOL
InChI Key RXPJZNUJTIRQRD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
4.44
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.79
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 C18H21F3N2O
MW 338.37
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.56

Activity Summary

IC50 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 9.4 9.4 0.4 1

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

Literature References

PubMed DOI Target Context # Activities
21840723 10.1016/j.bmc.2011.07.034 Escherichia coli 2
21840723 10.1016/j.bmc.2011.07.034 Klebsiella pneumoniae 1
21840723 10.1016/j.bmc.2011.07.034 Pseudomonas aeruginosa 1
21840723 10.1016/j.bmc.2011.07.034 Staphylococcus aureus 1
21840723 10.1016/j.bmc.2011.07.034 Bacillus anthracis 1
21840723 10.1016/j.bmc.2011.07.034 Enterococcus faecalis 1
21840723 10.1016/j.bmc.2011.07.034 Enterococcus faecium 1
21840723 10.1016/j.bmc.2011.07.034 Bifunctional epoxide hydrolase 2 1
21840723 10.1016/j.bmc.2011.07.034 Hydrolase, alpha/beta hydrolase fold family 1
21840723 10.1016/j.bmc.2011.07.034 Epoxide hydrolase B 1
21840723 10.1016/j.bmc.2011.07.034 Vero 1
21840723 10.1016/j.bmc.2011.07.034 Mycobacterium tuberculosis 1
21840723 10.1016/j.bmc.2011.07.034 Mycolicibacterium smegmatis 1
21840723 10.1016/j.bmc.2011.07.034 Unchecked 1

Data from ChEMBL 36 via Core Engine