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Compound Detail

CHEMBL330974

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CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@H](C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL330974
Phase Preclinical
Structure Type MOL
InChI Key HTNMZCWZEMNFCR-AQNSPSBUSA-N
4
Targets
10
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

361.6
MW (Da)
5.63
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.28
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 C23H39NO2
MW 361.57
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 0.61

Activity Summary

Ki 8 meas. best 7.58
EC50 1 meas. best 7.44
IC50 1 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor
CHEMBL2111385
 Ki 7.58 6.79 26.0 4
Cannabinoid receptor 1
CHEMBL3571
 Ki 7.58 7.33 26.0 3
Mus musculus
CHEMBL375
 EC50 7.44 7.44 36.1 1
Mus musculus
CHEMBL375
 IC50 7.33 7.33 47.0 1
Cannabinoid receptor 2
CHEMBL5373
 Ki 6.11 6.11 771.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor Ki = 26.0 nM 7.58 Binding affinity for the cannabinoid receptor in the presence of phenylmethanesu... 8021930
Cannabinoid receptor 1 Ki = 26.0 nM 7.58 Tested for binding affinity to Cannabinoid receptor 1 10072686
Cannabinoid receptor 1 Ki = 35.6 nM 7.45 Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in ... 9876105
Mus musculus EC50 = 36.1 nM 7.44 Effective concentration that causes twitch inhibition in a mouse vas deferens as... 9357529
Mus musculus IC50 = 47.0 nM 7.33 Tested for potency towards inhibition of the twitch response in mouse vas defere... 8021930
Cannabinoid receptor Ki = 57.0 nM 7.24 Binding affinity towards cannabinoid receptor using [3H]CP-55940 as radioligand ... 9357529
Cannabinoid receptor 1 Ki = 110.0 nM 6.96 Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in ... 9876105
Cannabinoid receptor Ki = 158.0 nM 6.8 Binding affinity for the cannabinoid receptor in the absence of phenylmethanesul... 8021930
Cannabinoid receptor 2 Ki = 771.0 nM 6.11 Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes usin... 9876105
Cannabinoid receptor Ki = 2890.0 nM 5.54 Binding affinity towards cannabinoid receptor using [3H]SR-141,716A as radioliga... 9357529

Literature References

PubMed DOI Target Context # Activities
9876105 10.1021/jm970257g Cannabinoid receptor 1 2
8021930 10.1021/jm00038a020 Cannabinoid receptor 2
10072686 10.1021/jm980461j Fatty-acid amide hydrolase 1 2
9357529 10.1021/jm9702950 Cannabinoid receptor 2
9357529 10.1021/jm9702950 Mus musculus 2
9876105 10.1021/jm970257g Cannabinoid receptor 2 1
8021930 10.1021/jm00038a020 Mus musculus 1
10072686 10.1021/jm980461j Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine