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Compound Detail

CHEMBL285678

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CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ccccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL285678
Phase Preclinical
Structure Type MOL
InChI Key APIPEDDJLOMNRC-KTKRTIGZSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

383.6
MW (Da)
8.05
ALogP
3
HBA
0
HBD
43.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H37NO2
MW 383.58
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.09

Activity Summary

Ki 7 meas. best 7.14
IC50 4 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL2243
 Ki 7.14 7.14 73.0 1
Fatty-acid amide hydrolase 1
CHEMBL3229
 Ki 6.82 6.508 150.0 5
Fatty-acid amide hydrolase 1
CHEMBL3455
 Ki 6.43 6.43 370.0 1
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 5.0 5.0 10000.0 2
Liver carboxylesterase 1
CHEMBL2265
 IC50 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 Ki = 73.0 nM 7.14 Inhibition of human recombinant FAAH 18053726
Fatty-acid amide hydrolase 1 Ki = 150.0 nM 6.82 Inhibitory activity against fatty acid amide hydrolase (FAAH) 11412972
Fatty-acid amide hydrolase 1 Ki = 370.0 nM 6.43 Inhibitory constant determined against recombinant Fatty-acid amide hydrolase fr... 15771430
Fatty-acid amide hydrolase 1 Ki = 370.0 nM 6.43 Inhibitor affinity towards enzymes of class serine hydrolase was determined usin... 15713400
Fatty-acid amide hydrolase 1 Ki = 370.0 nM 6.43 Inhibition of rat FAAH 18053726
Fatty-acid amide hydrolase 1 Ki = 370.0 nM 6.43 Inhibition of rat FAAH assessed as conversion [14]C-oleamide to oleic acid 21764305
Fatty-acid amide hydrolase 1 Ki = 370.0 nM 6.43 Inhibition of rat FAAH assessed as reduction in [14C]oleamide conversion to olei... 27766867
Fatty-acid amide hydrolase 1 IC50 = 10000.0 nM 5.0 Inhibitory concentration against Fatty-acid amide hydrolase 15771430
Liver carboxylesterase 1 IC50 = 10000.0 nM 5.0 Inhibitory concentration against Triacylglycerol hydrolase 15771430
Fatty-acid amide hydrolase 1 IC50 = 10000.0 nM 5.0 Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand 15713400
Liver carboxylesterase 1 IC50 = 10000.0 nM 5.0 Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand 15713400

Literature References

PubMed DOI Target Context # Activities
15771430 10.1021/jm049614v Fatty-acid amide hydrolase 1 2
15713400 10.1016/j.bmcl.2004.12.085 Fatty-acid amide hydrolase 1 2
18053726 10.1016/j.bmc.2007.11.015 Fatty-acid amide hydrolase 1 2
11412972 10.1016/s0960-894x(01)00211-6 Fatty-acid amide hydrolase 1 1
15771430 10.1021/jm049614v Unchecked 1
15771430 10.1021/jm049614v Liver carboxylesterase 1 1
15713400 10.1016/j.bmcl.2004.12.085 Unchecked 1
15713400 10.1016/j.bmcl.2004.12.085 Liver carboxylesterase 1 1
21764305 10.1016/j.bmcl.2011.06.096 Fatty-acid amide hydrolase 1 1
27766867 10.1021/acs.jmedchem.6b00538 Fatty-acid amide hydrolase 1 1

Data from ChEMBL 36 via Core Engine