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Compound Detail

CHEMBL4282822

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CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C=C[C@@](C)(O)C[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4282822
Phase Preclinical
Structure Type MOL
InChI Key PGZISGZFEFJPOZ-WHSLLNHNSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

330.5
MW (Da)
4.71
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30O3
MW 330.47
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 2.14

Activity Summary

IC50 4 meas. best 7.72
Ki 4 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 8.02 6.63 9.5 2
Cannabinoid receptor 2
CHEMBL253
 IC50 7.72 6.33 19.0 2
Cannabinoid receptor 1
CHEMBL218
 Ki 6.71 6.52 193.0 2
Cannabinoid receptor 1
CHEMBL218
 IC50 6.41 6.22 387.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 9.5 nM 8.02 Displacement of [3H]CP-55,940 from recombinant human full length CB2 receptor ex... 29232588
Cannabinoid receptor 2 IC50 = 19.0 nM 7.72 Displacement of [3H]CP-55,940 from recombinant human full length CB2 receptor ex... 29232588
Cannabinoid receptor 1 Ki = 193.0 nM 6.71 Agonist activity at recombinant human full length CB1 receptor expressed in HEK2... 29232588
Cannabinoid receptor 1 IC50 = 387.0 nM 6.41 Agonist activity at recombinant human full length CB1 receptor expressed in HEK2... 29232588
Cannabinoid receptor 1 Ki = 470.0 nM 6.33 Displacement of [3H]CP-55,940 from recombinant human full length CB1 receptor ex... 29232588
Cannabinoid receptor 1 IC50 = 930.0 nM 6.03 Displacement of [3H]CP-55,940 from recombinant human full length CB1 receptor ex... 29232588
Cannabinoid receptor 2 Ki = 5700.0 nM 5.24 Agonist activity at recombinant human full length CB2 receptor expressed in HEK2... 29232588
Cannabinoid receptor 2 IC50 = 11420.0 nM 4.94 Agonist activity at recombinant human full length CB2 receptor expressed in HEK2... 29232588

Literature References

PubMed DOI Target Context # Activities
29232588 10.1016/j.ejmech.2017.11.043 Cannabinoid receptor 1 4
29232588 10.1016/j.ejmech.2017.11.043 Cannabinoid receptor 2 4

Data from ChEMBL 36 via Core Engine