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Compound Detail

CHEMBL3104354

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CCCCOC(=O)Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3104354
Phase Preclinical
Structure Type MOL
InChI Key NXGVBKIUPUWPHV-IAGOWNOFSA-N
3
Targets
9
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

358.5
MW (Da)
4.89
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
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 1.72

Activity Summary

Ki 9 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 8.09 7.5567 8.2 3
Cannabinoid receptor 1
CHEMBL3571
 Ki 7.57 7.51 27.1 3
Cannabinoid receptor 2
CHEMBL5373
 Ki 7.57 7.45 27.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.01167 hr Mus musculus
T1/2 0.008333 hr Rattus norvegicus
T1/2 0.01167 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 8.2 nM 8.09 Binding Assay: All the cannabinoids discussed in this invention are tested for t... -
Cannabinoid receptor 1 Ki = 27.1 nM 7.57 Displacement of [3H]CP-55,940 from CB1 receptor in rat brain by scintillation co... 24286207
Cannabinoid receptor 1 Ki = 27.1 nM 7.57 Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes by scinti... 25470070
Cannabinoid receptor 2 Ki = 27.0 nM 7.57 Binding Assay: All the cannabinoids discussed in this invention are tested for t... -
Cannabinoid receptor 2 Ki = 40.4 nM 7.39 Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell m... 24286207
Cannabinoid receptor 2 Ki = 40.4 nM 7.39 Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells ... 25470070
Cannabinoid receptor 1 Ki = 40.3 nM 7.39 Binding Assay: All the cannabinoids discussed in this invention are tested for t... -
Cannabinoid receptor 2 Ki = 51.5 nM 7.29 Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell m... 24286207
Cannabinoid receptor 2 Ki = 51.5 nM 7.29 Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells ... 25470070

Literature References

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

Data from ChEMBL 36 via Core Engine