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Compound Detail

CHEMBL472661

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

Basic Information

ChEMBL ID CHEMBL472661
Phase Preclinical
Structure Type MOL
InChI Key VCMSNKIQHBVCSW-VSEBXTFHSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

337.6
MW (Da)
5.27
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.30
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 C21H39NO2
MW 337.55
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 0.51

Activity Summary

Ki 4 meas. best 6.47
EC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 EC50 6.82 6.125 150.0 2
Cannabinoid receptor 2
CHEMBL253
 Ki 6.47 6.08 340.0 2
Cannabinoid receptor 1
CHEMBL218
 Ki 6.22 6.19 600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily V member 1 EC50 = 150.0 nM 6.82 Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed a... 19361197
Cannabinoid receptor 2 Ki = 340.0 nM 6.47 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 19361197
Cannabinoid receptor 1 Ki = 600.0 nM 6.22 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE... 19361197
Cannabinoid receptor 1 Ki = 700.0 nM 6.16 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE... 19361197
Cannabinoid receptor 2 Ki = 2040.0 nM 5.69 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 19361197
Transient receptor potential cation channel subfamily V member 1 EC50 = 3700.0 nM 5.43 Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed a... 19361197

Literature References

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

Data from ChEMBL 36 via Core Engine