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Compound Detail

CHEMBL3233404

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

Basic Information

ChEMBL ID CHEMBL3233404
Phase Preclinical
Structure Type MOL
InChI Key LXRIDGGQEVFZOE-RTBURBONSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

388.6
MW (Da)
6.68
ALogP
4
HBA
2
HBD
58.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H36O4
MW 388.55
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.84

Activity Summary

Ki 2 meas. best 10.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 10.49 10.49 0.0 1
Cannabinoid receptor 1
CHEMBL3571
 Ki 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 0.032 nM 10.49 Binding affinity to human CB2 receptor 23865723
Cannabinoid receptor 1 Ki = 1.2 nM 8.92 Binding affinity to rat CB1 receptor 23865723

Literature References

PubMed DOI Target Context # Activities
23865723 10.1021/jm4005626 Cannabinoid receptor 2 1
23865723 10.1021/jm4005626 Cannabinoid receptor 1 1
23865723 10.1021/jm4005626 Unchecked 1

Data from ChEMBL 36 via Core Engine