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Compound Detail

CHEMBL3647330

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C=C=CCn1cc(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 CHEMBL3647330
Phase Preclinical
Structure Type MOL
InChI Key GFKKDTNRTUYVQT-OOAXWGSJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
5.63
ALogP
5
HBA
1
HBD
55.6
PSA (Ų)
0.46
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 -0.95

Activity Summary

Ki 2 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL2470
 Ki 8.77 8.77 1.7 1
Cannabinoid receptor 2
CHEMBL253
 Ki 7.77 7.77 17.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 1.7 nM 8.77 Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described... -
Cannabinoid receptor 2 Ki = 17.0 nM 7.77 Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described... -

Data from ChEMBL 36 via Core Engine