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Compound Detail

CHEMBL151167

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

Basic Information

ChEMBL ID CHEMBL151167
Phase Preclinical
Structure Type MOL
InChI Key SCJNCDSAIRBRIA-DOFZRALJSA-N
7
Targets
13
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

366.0
MW (Da)
6.49
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.19
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 C22H36ClNO
MW 365.99
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 0.50

Activity Summary

Ki 8 meas. best 8.85
EC50 4 meas. best 6.5
IC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL3571
 Ki 8.85 7.5333 1.4 3
Cannabinoid receptor 1
CHEMBL3037
 Ki 8.41 8.41 3.9 1
Cannabinoid receptor 1
CHEMBL218
 Ki 8.28 8.28 5.3 1
Cannabinoid receptor 2
CHEMBL253
 Ki 7.02 7.02 95.0 1
Cannabinoid receptor 2
CHEMBL5373
 Ki 6.92 6.815 120.8 2
Cannabinoid receptor 1
CHEMBL3571
 EC50 6.5 6.5 316.2 1
Rattus norvegicus
CHEMBL376
 EC50 6.38 6.38 420.0 1
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 1.4 nM 8.85 Displacement of [3H]-CP55940 from CB1 receptor of rat cerebellar membranes by li... 23865723
Cannabinoid receptor 1 Ki = 3.9 nM 8.41 Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain 17004710
Cannabinoid receptor 1 Ki = 5.29 nM 8.28 Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in ... 9876105
Cannabinoid receptor 1 Ki = 5.3 nM 8.28 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE... 17942307
Cannabinoid receptor 2 Ki = 95.0 nM 7.02 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 17942307
Cannabinoid receptor 2 Ki = 120.8 nM 6.92 Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen 17004710
Cannabinoid receptor 2 Ki = 195.0 nM 6.71 Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes usin... 9876105
Cannabinoid receptor 1 EC50 = 316.23 nM 6.5 Displacement of [35S]GTP-gamma-S from rat cerebellar CB1 receptor 16420041
Rattus norvegicus EC50 = 420.0 nM 6.38 Effective concentration required for stimulation of [35S]GTP-gamma-S, binding in... 9876105
Fatty-acid amide hydrolase 1 IC50 = 900.0 nM 6.05 Inhibition of FAAH 18983142
Cannabinoid receptor 1 Ki = 3400.0 nM 5.47 Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in ... 9876105

Literature References

PubMed DOI Target Context # Activities
33002735 10.1016/j.ejmech.2020.112858 Cannabinoid receptor 1 4
9876105 10.1021/jm970257g Rattus norvegicus 3
9876105 10.1021/jm970257g Cannabinoid receptor 1 2
16420041 10.1021/jm0505157 Cannabinoid receptor 1 2
37478557 10.1016/j.ejmech.2023.115647 Cannabinoid receptor 1 2
9876105 10.1021/jm970257g Cannabinoid receptor 2 1
17004710 10.1021/jm0603466 Cannabinoid receptor 1 1
17004710 10.1021/jm0603466 Cannabinoid receptor 2 1
17004710 10.1021/jm0603466 Cannabinoid receptor 1
17942307 10.1016/j.bmcl.2007.09.089 Cannabinoid receptor 1 1
17942307 10.1016/j.bmcl.2007.09.089 Cannabinoid receptor 2 1
17942307 10.1016/j.bmcl.2007.09.089 Unchecked 1
18983142 10.1021/jm800311k Fatty-acid amide hydrolase 1 1
23865723 10.1021/jm4005626 Cannabinoid receptor 1 1
23865723 10.1021/jm4005626 Unchecked 1
23865723 10.1021/jm4005626 Cannabinoid receptor 2 1

Data from ChEMBL 36 via Core Engine