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Compound Detail

CHEMBL4064428

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CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CO)cc1OC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064428
Phase Preclinical
Structure Type MOL
InChI Key SYZOQGGINYCNDW-HUUCEWRRSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
4.27
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28O3
MW 316.44
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.91

Activity Summary

Ki 2 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL3571
 Ki 6.35 6.35 447.0 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 1 Ki = 447.0 nM 6.35 Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes by scinti... 25470070
Cannabinoid receptor 1 Ki = 447.0 nM 6.35 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 2 2
25470070 10.1021/jm501165d Unchecked 1
25470070 10.1021/jm501165d Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine