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Compound Detail

CHEMBL337094

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

Basic Information

ChEMBL ID CHEMBL337094
Phase Preclinical
Structure Type MOL
InChI Key BKKMOWQXXQOKTO-OMKBGSMGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

383.5
MW (Da)
5.34
ALogP
4
HBA
2
HBD
73.5
PSA (Ų)
0.53
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 C24H33NO3
MW 383.53
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.77

Activity Summary

Ki 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 Ki 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 13.0 nM 7.89 Evaluated for its binding affinity towards Cannabinoid receptor 1 (CB1) 9784115

Literature References

PubMed DOI Target Context # Activities
9784115 10.1021/jm9803875 Mus musculus 4
9784115 10.1021/jm9803875 Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine