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Compound Detail

CHEMBL4435812

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CCCCCCC(C)(C)c1cc(OCc2ccccc2)c2c(c1)OC(C)(C)c1cn(CC)nc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435812
Phase Preclinical
Structure Type MOL
InChI Key XDRYHTCHTSRDDN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

460.7
MW (Da)
8.02
ALogP
4
HBA
0
HBD
36.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H40N2O2
MW 460.66
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.07

Activity Summary

Ki 2 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 6.67 6.67 212.2 1
Cannabinoid receptor 1
CHEMBL218
 Ki 6.17 6.17 671.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 212.2 nM 6.67 Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell me... 27309150
Cannabinoid receptor 1 Ki = 671.3 nM 6.17 Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA ce... 27309150

Literature References

PubMed DOI Target Context # Activities
27309150 10.1021/acs.jmedchem.6b00397 Cannabinoid receptor 1 1
27309150 10.1021/acs.jmedchem.6b00397 Cannabinoid receptor 2 1
27309150 10.1021/acs.jmedchem.6b00397 Unchecked 1

Data from ChEMBL 36 via Core Engine