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Compound Detail

CHEMBL2179768

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O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179768
Phase Preclinical
Structure Type MOL
InChI Key UMAINBPASNFACL-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
4.42
ALogP
2
HBA
2
HBD
58.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21F3N2O2
MW 426.44
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.74

Activity Summary

Ki 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 6.22 6.22 596.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 596.0 nM 6.22 Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incub... 23072339
Cannabinoid receptor 2 Ki = 596.0 nM 6.22 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