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Compound Detail

CHEMBL420512

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CC1=CC2c3c(O)cc(CCCCN=[N+]=[N-])cc3OC(C)(C)[C@H]2CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL420512
Phase Preclinical
Structure Type MOL
InChI Key VXWGWXQJCGNKDT-LYKKTTPLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

341.5
MW (Da)
5.64
ALogP
3
HBA
1
HBD
78.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27N3O2
MW 341.46
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 2.22

Activity Summary

IC50 1 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor
CHEMBL2111385
 IC50 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor IC50 = 31.0 nM 7.51 Tested for affinity of compound against cannabinoid receptor in rat forebrain me... 7966145

Literature References

PubMed DOI Target Context # Activities
7966145 10.1021/jm00049a002 Cannabinoid receptor 1

Data from ChEMBL 36 via Core Engine