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Compound Detail

CHEMBL4475022

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

Basic Information

ChEMBL ID CHEMBL4475022
Phase Preclinical
Structure Type MOL
InChI Key AUMCYBWLZBTQLN-QZTJIDSGSA-N
3
Targets
8
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
4.60
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34O5
MW 402.53
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.65

Activity Summary

Ki 6 meas. best 9.22
EC50 2 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL3571
 Ki 9.22 9.22 0.6 2
Cannabinoid receptor 2
CHEMBL253
 Ki 9.1 9.1 0.8 2
Cannabinoid receptor 2
CHEMBL5373
 Ki 8.82 8.82 1.5 2
Cannabinoid receptor 1
CHEMBL3571
 EC50 8.34 8.34 4.6 1
Cannabinoid receptor 2
CHEMBL253
 EC50 8.24 8.24 5.7 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08333 hr Mus musculus
T1/2 0.6517 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 0.6 nM 9.22 Displacement of [3H]CP55940 from CB1 receptor in rat brain membranes by scintill... 27367336
Cannabinoid receptor 1 Ki = 0.6 nM 9.22 Binding Assay: All the cannabinoids discussed in this invention are tested for t... -
Cannabinoid receptor 2 Ki = 0.8 nM 9.1 Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell mem... 27367336
Cannabinoid receptor 2 Ki = 0.8 nM 9.1 Binding Assay: All the cannabinoids discussed in this invention are tested for t... -
Cannabinoid receptor 2 Ki = 1.5 nM 8.82 Displacement of [3H]CP55940 from mouse CB2 receptor expressed in HEK293 cell mem... 27367336
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 EC50 = 4.6 nM 8.34 Agonist activity at rat CB1 receptor expressed in HEK293 cells assessed as decre... 27367336
Cannabinoid receptor 2 EC50 = 5.7 nM 8.24 Agonist activity at human CB2 receptor expressed in HEK293 cells assessed as dec... 27367336

Literature References

PubMed DOI Target Context # Activities
27367336 10.1021/acs.jmedchem.6b00717 Rattus norvegicus 6
27367336 10.1021/acs.jmedchem.6b00717 Cannabinoid receptor 2 4
27367336 10.1021/acs.jmedchem.6b00717 Cannabinoid receptor 1 3
27367336 10.1021/acs.jmedchem.6b00717 Unchecked 2

Data from ChEMBL 36 via Core Engine