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Compound Detail

CHEMBL4073011

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CCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4073011
Phase Preclinical
Structure Type MOL
InChI Key JSXWUVARLKOUGN-HZPDHXFCSA-N
3
Targets
7
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

358.5
MW (Da)
4.84
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30O4
MW 358.48
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.55

Activity Summary

Ki 6 meas. best 9.3
EC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL5373
 Ki 9.3 9.3 0.5 2
Cannabinoid receptor 1
CHEMBL3571
 EC50 9.0 9.0 1.0 1
Cannabinoid receptor 2
CHEMBL253
 Ki 8.82 8.82 1.5 2
Cannabinoid receptor 1
CHEMBL3571
 Ki 8.57 8.57 2.7 2

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 0.5 nM 9.3 Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells ... 25470070
Cannabinoid receptor 2 Ki = 0.5 nM 9.3 Binding Assay: All the cannabinoids discussed in this invention are tested for t... -
Cannabinoid receptor 1 EC50 = 1.0 nM 9.0 Agonist activity at CB1 receptor in rat brain membranes assessed as reduction in... 25470070
Cannabinoid receptor 2 Ki = 1.5 nM 8.82 Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells ... 25470070
Cannabinoid receptor 2 Ki = 1.5 nM 8.82 Binding Assay: All the cannabinoids discussed in this invention are tested for t... -
Cannabinoid receptor 1 Ki = 2.7 nM 8.57 Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes by scinti... 25470070
Cannabinoid receptor 1 Ki = 2.7 nM 8.57 Binding Assay: All the cannabinoids discussed in this invention are tested for t... -

Literature References

PubMed DOI Target Context # Activities
25470070 10.1021/jm501165d Cannabinoid receptor 1 2
25470070 10.1021/jm501165d Cannabinoid receptor 2 2
25470070 10.1021/jm501165d Unchecked 1

Data from ChEMBL 36 via Core Engine