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Compound Detail

CHEMBL2179726

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

Basic Information

ChEMBL ID CHEMBL2179726
Phase Preclinical
Structure Type MOL
InChI Key GATBUFYBPKIZIQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
4.39
ALogP
3
HBA
2
HBD
61.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N3O2
MW 401.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.81

Activity Summary

Ki 2 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 6.16 6.16 688.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 688.0 nM 6.16 Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incub... 23072339
Cannabinoid receptor 2 Ki = 688.0 nM 6.16 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 Unchecked 1
23072339 10.1021/jm301212u Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine