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Compound Detail

CHEMBL432107

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CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)CC21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL432107
Phase Preclinical
Structure Type MOL
InChI Key SSQJFGMEZBFMNV-GFOWMXPYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

386.6
MW (Da)
6.22
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H38O3
MW 386.58
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.93

Activity Summary

Ki 4 meas. best 10.0
EC50 2 meas. best 10.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL3571
 EC50 10.46 10.46 0.0 1
Cannabinoid receptor 2
CHEMBL253
 EC50 10.11 10.11 0.1 1
Cannabinoid receptor 1
CHEMBL3571
 Ki 10.0 9.86 0.1 2
Cannabinoid receptor 2
CHEMBL253
 Ki 9.77 9.77 0.2 1
Cannabinoid receptor
CHEMBL2111385
 Ki 9.74 9.74 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 EC50 = 0.035 nM 10.46 Effective concentration for inhibition of Cannabinoid receptor 1-mediated adenyl... 9379442
Cannabinoid receptor 2 EC50 = 0.078 nM 10.11 Effective concentration for inhibition of human Cannabinoid receptor 2-mediated ... 9379442
Cannabinoid receptor 1 Ki = 0.1 nM 10.0 Binding to Cannabinoid receptor 1 using African green monkey (COS-7) cells trans... 9379442
Cannabinoid receptor 2 Ki = 0.17 nM 9.77 Binding affinity to Cannabinoid receptor 2 using African green monkey (COS-7) ce... 9379442
Cannabinoid receptor Ki = 0.181 nM 9.74 Compound was evaluated for the competitive inhibition of [3H]3-(1,1-Dimethyl-hep... 1317925
Cannabinoid receptor 1 Ki = 0.19 nM 9.72 Binding affinity for Cannabinoid receptor 1 using African green monkey (COS-7) c... 9379442

Literature References

PubMed DOI Target Context # Activities
1507202 10.1021/jm00095a007 Mus musculus 6
9379442 10.1021/jm970126f Cannabinoid receptor 1 3
1317925 10.1021/jm00089a018 Columba livia 3
9379442 10.1021/jm970126f Cannabinoid receptor 2 2
1317925 10.1021/jm00089a018 Cannabinoid receptor 1

Data from ChEMBL 36 via Core Engine