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Compound Detail

CHEMBL2179728

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CCN(CC)c1ccc(C(NC(=O)/C=C/c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179728
Phase Preclinical
Structure Type MOL
InChI Key CWBKXVQNZUWMHA-YHARCJFQSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
5.19
ALogP
3
HBA
2
HBD
61.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31N3O2
MW 453.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.53

Activity Summary

Ki 2 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 6.78 6.78 167.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 167.0 nM 6.78 Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incub... 23072339
Cannabinoid receptor 2 Ki = 167.0 nM 6.78 Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incub... 23072339

Literature References

PubMed DOI Target Context # Activities
23072339 10.1021/jm301212u Cannabinoid receptor 2 2
23072339 10.1021/jm301212u Cannabinoid receptor 1 1
23072339 10.1021/jm301212u Unchecked 1

Data from ChEMBL 36 via Core Engine