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Compound Detail

CHEMBL3647322

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CCCCn1cc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1ONC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3647322
Phase Preclinical
Structure Type MOL
InChI Key CNUFVWCIUXJLGR-OOAXWGSJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
6.09
ALogP
5
HBA
1
HBD
55.6
PSA (Ų)
0.52
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 C23H32F3N3O2S
MW 471.59
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.29

Activity Summary

Ki 2 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL2470
 Ki 9.02 9.02 0.9 1
Cannabinoid receptor 2
CHEMBL253
 Ki 8.17 8.17 6.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 0.95 nM 9.02 Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described... -
Cannabinoid receptor 2 Ki = 6.7 nM 8.17 Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described... -

Data from ChEMBL 36 via Core Engine