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Compound Detail

CHEMBL475904

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CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H]1C[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL475904
Phase Preclinical
Structure Type MOL
InChI Key LZHCSJBKBARIFQ-OXAAUTCPSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

359.6
MW (Da)
5.38
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H37NO2
MW 359.55
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 0.70

Activity Summary

Ki 4 meas. best 7.96
EC50 3 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 Ki 7.96 7.73 11.0 2
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 EC50 7.64 7.47 23.0 2
Cannabinoid receptor 2
CHEMBL253
 Ki 6.72 6.67 190.0 2
Cannabinoid receptor 1
CHEMBL3037
 EC50 6.11 6.11 780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 11.0 nM 7.96 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE... 19361197
Transient receptor potential cation channel subfamily V member 1 EC50 = 23.0 nM 7.64 Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed a... 19361197
Cannabinoid receptor 1 Ki = 32.0 nM 7.5 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE... 19361197
Transient receptor potential cation channel subfamily V member 1 EC50 = 50.0 nM 7.3 Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed a... 19361197
Cannabinoid receptor 2 Ki = 190.0 nM 6.72 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 19361197
Cannabinoid receptor 2 Ki = 240.0 nM 6.62 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 19361197
Cannabinoid receptor 1 EC50 = 780.0 nM 6.11 Agonist activity at CB1 receptor expressed in mouse brain membrane by [35S]GTPga... 19361197

Literature References

PubMed DOI Target Context # Activities
19361197 10.1021/jm900130m Cannabinoid receptor 1 4
19361197 10.1021/jm900130m Transient receptor potential cation channel subfamily V member 1 3
19361197 10.1021/jm900130m Cannabinoid receptor 2 2

Data from ChEMBL 36 via Core Engine