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Compound Detail

CHEMBL2413162

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CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2413162
Phase Preclinical
Structure Type MOL
InChI Key XKHCEDYSKNATME-YSTUJMKBSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

397.6
MW (Da)
6.90
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H39NO2
MW 397.60
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.22

Activity Summary

IC50 7 meas. best 8.03
Ki 1 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL5669
 IC50 8.03 8.03 9.3 1
Bifunctional epoxide hydrolase 2
CHEMBL4140
 IC50 7.57 7.57 27.0 1
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 7.12 7.12 76.0 1
Cannabinoid receptor 1
CHEMBL218
 Ki 5.06 5.06 8670.0 1
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 4.86 4.8133 13700.0 3
U-937
CHEMBL612794
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 9.3 nM 8.03 Inhibition of recombinant rat sEH expressed in baculovirus expression system usi... 33320645
Bifunctional epoxide hydrolase 2 IC50 = 27.0 nM 7.57 Inhibition of recombinant mouse sEH expressed in baculovirus expression system u... 33320645
Bifunctional epoxide hydrolase 2 IC50 = 76.0 nM 7.12 Inhibition of recombinant human sEH expressed in baculovirus expression system u... 33320645
Cannabinoid receptor 1 Ki = 8670.0 nM 5.06 Displacement of [3H]CP55,940 from human CB1 expressed in CHO-K1 cells after 2 hr... 24972328
Fatty-acid amide hydrolase 1 IC50 = 13700.0 nM 4.86 Inhibition of human recombinant FAAH using N-arachidonyl-7-amino-4-methylcoumari... 23891163
Fatty-acid amide hydrolase 1 IC50 = 13700.0 nM 4.86 Inhibition of recombinant human FAAH using N-arachidonyl-7-amino-4-methylcoumari... 30816712
Fatty-acid amide hydrolase 1 IC50 = 19050.0 nM 4.72 Inhibition of FAAH-mediated [ethanol-amine-1-3H]AEA hydrolysis in human U937 cel... 24972328
U-937 IC50 = 100000.0 nM 4.0 Inhibition of [ethanol-amine-1-3H]AEA uptake in human U937 cells preincubated fo... 24972328

Literature References

PubMed DOI Target Context # Activities
23891163 10.1016/j.bmc.2013.06.034 Fatty-acid amide hydrolase 1 4
33320645 10.1021/acs.jnatprod.0c00938 Bifunctional epoxide hydrolase 2 3
24972328 10.1021/np500292g Fatty-acid amide hydrolase 1 2
24972328 10.1021/np500292g U-937 2
30816712 10.1021/acs.jnatprod.8b00874 Fatty-acid amide hydrolase 1 2
24972328 10.1021/np500292g Cannabinoid receptor 2 1
24972328 10.1021/np500292g Cannabinoid receptor 1 1
24972328 10.1021/np500292g Monoglyceride lipase 1

Data from ChEMBL 36 via Core Engine