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Compound Detail

CHEMBL4065139

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CC(C)(C)c1ccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4065139
Phase Preclinical
Structure Type MOL
InChI Key XLHDFIGDVWHTCX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

378.9
MW (Da)
6.95
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.51
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23ClN2O
MW 378.90
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.48

Activity Summary

IC50 1 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 IC50 6.23 6.23 591.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 IC50 = 591.0 nM 6.23 Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing... 28792219

Literature References

PubMed DOI Target Context # Activities
28792219 10.1021/acs.jmedchem.7b00707 Cannabinoid receptor 2 4
28792219 10.1021/acs.jmedchem.7b00707 Cannabinoid receptor 1 2

Data from ChEMBL 36 via Core Engine