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Compound Detail

CHEMBL4475298

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

Basic Information

ChEMBL ID CHEMBL4475298
Phase Preclinical
Structure Type MOL
InChI Key TVHNCUSXJIZYGO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

400.6
MW (Da)
5.33
ALogP
5
HBA
1
HBD
56.5
PSA (Ų)
0.58
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H36N2O3
MW 400.56
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.23

Activity Summary

Ki 2 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 7.4 7.4 39.8 1
Cannabinoid receptor 1
CHEMBL218
 Ki 5.96 5.96 1086.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 39.8 nM 7.4 Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell me... 27309150
Cannabinoid receptor 1 Ki = 1086.0 nM 5.96 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 2 2
27309150 10.1021/acs.jmedchem.6b00397 Cannabinoid receptor 1 1
27309150 10.1021/acs.jmedchem.6b00397 Unchecked 1

Data from ChEMBL 36 via Core Engine