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Compound Detail

CHEMBL3647329

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C#CCCn1cc(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 CHEMBL3647329
Phase Preclinical
Structure Type MOL
InChI Key WUPPCSOXCMCCLQ-OOAXWGSJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
5.31
ALogP
5
HBA
1
HBD
55.6
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28F3N3O2S
MW 467.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.32

Activity Summary

Ki 2 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL2470
 Ki 9.12 9.12 0.8 1
Cannabinoid receptor 2
CHEMBL253
 Ki 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 0.75 nM 9.12 Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described... -
Cannabinoid receptor 2 Ki = 15.0 nM 7.82 Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described... -

Data from ChEMBL 36 via Core Engine