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Compound Detail

CHEMBL1257634

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

Basic Information

ChEMBL ID CHEMBL1257634
Phase Preclinical
Structure Type MOL
InChI Key YORLNOBDSZJFQQ-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
5
PK Parameters
10
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
2.13
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18F3N3O4S
MW 381.38
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -2.03

Activity Summary

IC50 10 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL4140
 IC50 8.7 8.7 2.0 2
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 8.54 8.54 2.9 3
Unchecked
CHEMBL612545
 IC50 7.52 6.744 30.0 5

Pharmacokinetic Data

Parameter Value Units Species
AUC 2021.31 ng.hr.mL-1 Mus musculus
Cmax 370.0 nM Mus musculus
T1/2 0.0965 hr Homo sapiens
T1/2 15.0 hr Mus musculus
Tmax 3.3 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 2.0 nM 8.7 Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay 20812725
Bifunctional epoxide hydrolase 2 IC50 = 2.0 nM 8.7 Fluorescent Based Assay: IC50 values were determined using a sensitive fluoresce... -
Bifunctional epoxide hydrolase 2 IC50 = 2.9 nM 8.54 Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay 20812725
Bifunctional epoxide hydrolase 2 IC50 = 2.9 nM 8.54 Inhibition of human recombinant soluble epoxide hydrolase assessed as cyano(6-me... 23726028
Bifunctional epoxide hydrolase 2 IC50 = 2.9 nM 8.54 Fluorescent Based Assay: IC50 values were determined using a sensitive fluoresce... -
Unchecked IC50 = 30.0 nM 7.52 Inhibition Assay: The enzyme also can be detected based on the binding of specif... -
Unchecked IC50 = 59.0 nM 7.23 Inhibition Assay: The enzyme also can be detected based on the binding of specif... -
Unchecked IC50 = 60.0 nM 7.22 Inhibition Assay: The enzyme also can be detected based on the binding of specif... -
Unchecked IC50 = 565.0 nM 6.25 Inhibition Assay: The enzyme also can be detected based on the binding of specif... -
Unchecked IC50 = 3200.0 nM 5.5 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 Mus musculus 4
20812725 10.1021/jm100691c Bifunctional epoxide hydrolase 2 2
20812725 10.1021/jm100691c No relevant target 1
20812725 10.1021/jm100691c Rattus norvegicus 1
23726028 10.1016/j.bmcl.2013.05.011 HUVEC 1
23726028 10.1016/j.bmcl.2013.05.011 Huh-7 1
23726028 10.1016/j.bmcl.2013.05.011 HepG2 1
23726028 10.1016/j.bmcl.2013.05.011 RAF proto-oncogene serine/threonine-protein kinase 1
23726028 10.1016/j.bmcl.2013.05.011 Bifunctional epoxide hydrolase 2 1
25079952 10.1021/jm500694p Bifunctional epoxide hydrolase 2 1

Data from ChEMBL 36 via Core Engine