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Compound Detail

CHEMBL3647307

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CC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1OCC1CCOC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3647307
Phase Preclinical
Structure Type MOL
InChI Key ZEHJGCBVTIGROP-SLMZUGIISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
5.68
ALogP
5
HBA
0
HBD
52.8
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31F3N2O3S
MW 484.58
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.26

Activity Summary

Ki 2 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL2470
 Ki 8.62 8.62 2.4 1
Cannabinoid receptor 2
CHEMBL253
 Ki 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 2.4 nM 8.62 Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described... -
Cannabinoid receptor 2 Ki = 5.0 nM 8.3 Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described... -

Data from ChEMBL 36 via Core Engine