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Compound Detail

CHEMBL4164954

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Cc1c(Br)cn(Cc2ccc(F)cc2)c(=O)c1C(=O)NC1CCCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4164954
Phase Preclinical
Structure Type MOL
InChI Key GBQCNXBVFXUOFL-UHFFFAOYSA-N
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

435.3
MW (Da)
4.56
ALogP
3
HBA
1
HBD
51.1
PSA (Ų)
0.72
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 C21H24BrFN2O2
MW 435.34
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.10

Activity Summary

IC50 3 meas. best 6.03
EC50 2 meas. best 8.96
Ki 2 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 EC50 8.96 8.96 1.1 1
Cannabinoid receptor 1
CHEMBL218
 EC50 8.85 8.85 1.4 1
Cannabinoid receptor 1
CHEMBL218
 Ki 8.64 8.64 2.3 1
Cannabinoid receptor 2
CHEMBL253
 Ki 8.46 8.46 3.5 1
U-937
CHEMBL612794
 IC50 6.03 6.03 930.0 1
Lysophosphatidylserine lipase ABHD12
CHEMBL5516
 IC50 5.68 5.68 2100.0 1
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 EC50 = 1.1 nM 8.96 Agonist activity at human CB2 receptor expressed in CHO cell membranes after 90 ... 29793210
Cannabinoid receptor 1 EC50 = 1.4 nM 8.85 Agonist activity at human CB1 receptor expressed in CHO cell membranes after 90 ... 29793210
Cannabinoid receptor 1 Ki = 2.3 nM 8.64 Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membr... 29793210
Cannabinoid receptor 2 Ki = 3.5 nM 8.46 Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membr... 29793210
U-937 IC50 = 930.0 nM 6.03 Inhibition of [ethanolamine-1-3H]AEA/unlabeled AEA uptake in human U937 cells pr... 29793210
Lysophosphatidylserine lipase ABHD12 IC50 = 2100.0 nM 5.68 Inhibition of human ABHD12 expressed in HEK293 cells using 2-OG as substrate pre... 29793210
Fatty-acid amide hydrolase 1 IC50 = 2300.0 nM 5.64 Inhibition of FAAH in human U937 cells using AEA containing [ethanolamine-1-3H]A... 29793210

Literature References

PubMed DOI Target Context # Activities
29793210 10.1016/j.ejmech.2018.05.019 Cannabinoid receptor 1 4
29793210 10.1016/j.ejmech.2018.05.019 Cannabinoid receptor 2 3
29793210 10.1016/j.ejmech.2018.05.019 U-937 2
29793210 10.1016/j.ejmech.2018.05.019 Unchecked 1
29793210 10.1016/j.ejmech.2018.05.019 Fatty-acid amide hydrolase 1 1
29793210 10.1016/j.ejmech.2018.05.019 Monoglyceride lipase 1
29793210 10.1016/j.ejmech.2018.05.019 Monoacylglycerol lipase ABHD6 1
29793210 10.1016/j.ejmech.2018.05.019 Lysophosphatidylserine lipase ABHD12 1
29793210 10.1016/j.ejmech.2018.05.019 U-251 1

Data from ChEMBL 36 via Core Engine