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Compound Detail

CHEMBL434778

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CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccoc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL434778
Phase Preclinical
Structure Type MOL
InChI Key FZNNBSHTNRBBBD-DOFZRALJSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

383.6
MW (Da)
7.04
ALogP
2
HBA
1
HBD
42.2
PSA (Ų)
0.25
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 C25H37NO2
MW 383.58
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.44

Activity Summary

IC50 6 meas. best 6.1
Ki 3 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 7.17 7.17 67.0 2
Homo sapiens
CHEMBL372
 IC50 6.1 6.1 800.0 1
U-937
CHEMBL612794
 IC50 6.1 6.0133 800.0 3
Cannabinoid receptor 1
CHEMBL3571
 Ki 5.33 5.33 4700.0 1
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 5.14 5.14 7240.0 1
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 67.0 nM 7.17 Binding affinity against G protein coupled human Cannabinoid receptor 2 using [3... 12672252
Cannabinoid receptor 2 Ki = 67.0 nM 7.17 Binding affinity to human CB2 cannabinoid receptor using [3H]CP-55940 in HEK293 ... 11741470
Homo sapiens IC50 = 800.0 nM 6.1 Inhibition of [3H]anandamide transport(ANT) in human lymphoma U937 cell 12672252
U-937 IC50 = 800.0 nM 6.1 Ability to inhibit [3H]anandamide uptake in human lymphoma U937 cells 11741470
U-937 IC50 = 800.0 nM 6.1 Concentration required to inhibit anandamide uptake in U937 cell line 16078824
U-937 IC50 = 1460.0 nM 5.84 Inhibition of [ethanol-amine-1-3H]AEA uptake in human U937 cells preincubated fo... 24972328
Cannabinoid receptor 1 Ki = 4700.0 nM 5.33 Binding affinity against G protein coupled Cannabinoid receptor 1 using [3H]WIN-... 12672252
Fatty-acid amide hydrolase 1 IC50 = 7240.0 nM 5.14 Inhibition of FAAH-mediated [ethanol-amine-1-3H]AEA hydrolysis in human U937 cel... 24972328
Fatty-acid amide hydrolase 1 IC50 = 30000.0 nM 4.52 Inhibition of fatty acid amide hydrolase (FAAH) was determined using rat brain h... 12672252

Literature References

PubMed DOI Target Context # Activities
12672252 10.1021/jm0210818 Homo sapiens 2
12672252 10.1021/jm0210818 Fatty-acid amide hydrolase 1 2
24972328 10.1021/np500292g Fatty-acid amide hydrolase 1 2
24972328 10.1021/np500292g U-937 2
12672252 10.1021/jm0210818 Cannabinoid receptor 1 1
12672252 10.1021/jm0210818 Cannabinoid receptor 2 1
12672252 10.1021/jm0210818 Transient receptor potential cation channel subfamily V member 1 1
11741470 10.1021/jm015545y U-937 1
11741470 10.1021/jm015545y Cannabinoid receptor 1 1
11741470 10.1021/jm015545y Cannabinoid receptor 2 1
11741470 10.1021/jm015545y Transient receptor potential cation channel subfamily V member 1 1
16078824 10.1021/jm058183t U-937 1
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