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Compound Detail

CHEMBL4465566

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

Basic Information

ChEMBL ID CHEMBL4465566
Phase Preclinical
Structure Type MOL
InChI Key JCDBXTYJLBHCTL-BRWVUGGUSA-N
3
Targets
8
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
4.43
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H34O5
MW 390.52
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.47

Activity Summary

Ki 6 meas. best 10.0
EC50 2 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL3571
 Ki 10.0 10.0 0.1 2
Cannabinoid receptor 2
CHEMBL253
 Ki 9.7 9.7 0.2 2
Cannabinoid receptor 2
CHEMBL5373
 Ki 9.7 9.7 0.2 2
Cannabinoid receptor 1
CHEMBL3571
 EC50 8.07 8.07 8.6 1
Cannabinoid receptor 2
CHEMBL253
 EC50 8.05 8.05 9.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.045 hr Mus musculus
T1/2 0.17 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 0.1 nM 10.0 Displacement of [3H]CP55940 from CB1 receptor in rat brain membranes by scintill... 27367336
Cannabinoid receptor 1 Ki = 0.1 nM 10.0 Binding Assay: All the cannabinoids discussed in this invention are tested for t... -
Cannabinoid receptor 2 Ki = 0.2 nM 9.7 Displacement of [3H]CP55940 from mouse CB2 receptor expressed in HEK293 cell mem... 27367336
Cannabinoid receptor 2 Ki = 0.2 nM 9.7 Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell mem... 27367336
Cannabinoid receptor 2 Ki = 0.2 nM 9.7 Binding Assay: All the cannabinoids discussed in this invention are tested for t... -
Cannabinoid receptor 2 Ki = 0.2 nM 9.7 Binding Assay: All the cannabinoids discussed in this invention are tested for t... -
Cannabinoid receptor 1 EC50 = 8.6 nM 8.07 Agonist activity at rat CB1 receptor expressed in HEK293 cells assessed as decre... 27367336
Cannabinoid receptor 2 EC50 = 9.0 nM 8.05 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 Cannabinoid receptor 2 4
27367336 10.1021/acs.jmedchem.6b00717 Rattus norvegicus 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