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Compound Detail

CHEMBL513814

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CC(NC(=O)C(C)(C)Oc1ccc(Cl)cn1)C(Cc1ccc(Cl)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513814
Phase Preclinical
Structure Type MOL
InChI Key VQOOAQMFUGGWKX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

457.4
MW (Da)
6.08
ALogP
3
HBA
1
HBD
51.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26Cl2N2O2
MW 457.40
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.87

Activity Summary

IC50 1 meas. best 8.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 IC50 8.88 8.88 1.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 IC50 = 1.318 nM 8.88 Antagonist activity against human recombinant cannabinoid-1 receptor 19406638

Literature References

PubMed DOI Target Context # Activities
19406638 10.1016/j.bmcl.2009.04.037 Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine