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Compound Detail

CHEMBL3104362

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CCCCOC(=O)C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3104362
Phase Preclinical
Structure Type MOL
InChI Key COSYJOFWOYTJSX-RTBURBONSA-N
3
Targets
11
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
5.77
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34O4
MW 398.54
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.59

Activity Summary

Ki 9 meas. best 9.4
EC50 2 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 9.4 8.8133 0.4 3
Cannabinoid receptor 1
CHEMBL3571
 EC50 9.4 9.4 0.4 2
Cannabinoid receptor 1
CHEMBL3571
 Ki 9.15 9.15 0.7 3
Cannabinoid receptor 2
CHEMBL5373
 Ki 9.15 8.73 0.7 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 4.383 hr Rattus norvegicus
T1/2 0.605 hr Mus musculus
T1/2 0.605 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 EC50 = 0.4 nM 9.4 Agonist activity at rat CB1 receptor expressed in HEK293 cells assessed as inhib... 24286207
Cannabinoid receptor 1 EC50 = 0.4 nM 9.4 Agonist activity at CB1 receptor in rat brain membranes assessed as reduction in... 25470070
Cannabinoid receptor 2 Ki = 0.4 nM 9.4 Binding Assay: All the cannabinoids discussed in this invention are tested for t... -
Cannabinoid receptor 1 Ki = 0.7 nM 9.15 Displacement of [3H]CP-55,940 from CB1 receptor in rat brain by scintillation co... 24286207
Cannabinoid receptor 1 Ki = 0.7 nM 9.15 Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes by scinti... 25470070
Cannabinoid receptor 1 Ki = 0.7 nM 9.15 Binding Assay: All the cannabinoids discussed in this invention are tested for t... -
Cannabinoid receptor 2 Ki = 0.7 nM 9.15 Binding Assay: All the cannabinoids discussed in this invention are tested for t... -
Cannabinoid receptor 2 Ki = 3.0 nM 8.52 Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell m... 24286207
Cannabinoid receptor 2 Ki = 3.0 nM 8.52 Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell m... 24286207
Cannabinoid receptor 2 Ki = 3.0 nM 8.52 Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells ... 25470070
Cannabinoid receptor 2 Ki = 3.0 nM 8.52 Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells ... 25470070

Literature References

PubMed DOI Target Context # Activities
24286207 10.1021/jm4016075 Rattus norvegicus 4
24286207 10.1021/jm4016075 Cannabinoid receptor 1 3
25470070 10.1021/jm501165d Cannabinoid receptor 1 3
24286207 10.1021/jm4016075 Plasma 2
24286207 10.1021/jm4016075 Cannabinoid receptor 2 2
25470070 10.1021/jm501165d Cannabinoid receptor 2 2
25470070 10.1021/jm501165d Unchecked 1

Data from ChEMBL 36 via Core Engine