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Compound Detail

CHEMBL102270

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

Basic Information

ChEMBL ID CHEMBL102270
Phase Preclinical
Structure Type MOL
InChI Key NWUHIDITIWXYML-IAGOWNOFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

355.5
MW (Da)
6.03
ALogP
3
HBA
1
HBD
78.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29N3O2
MW 355.48
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 2.07

Activity Summary

Ki 1 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 Ki 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 19.0 nM 7.72 Binding affinity to CB1 receptor 17521177

Literature References

PubMed DOI Target Context # Activities
1323683 10.1021/jm00094a023 Mus musculus 7
17521177 10.1021/jm0610705 Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine