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Compound Detail

CHEMBL3647309

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CC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=O)c1ccccc1OC[C@@H]1CCCN1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3647309
Phase Preclinical
Structure Type MOL
InChI Key TZJMIWGILFDCDX-AIUXHPFZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
4.72
ALogP
5
HBA
0
HBD
46.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H35N3O2S
MW 429.63
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.05

Activity Summary

Ki 2 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL2470
 Ki 6.61 6.61 243.0 1
Cannabinoid receptor 2
CHEMBL253
 Ki 6.53 6.53 296.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 243.0 nM 6.61 Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described... -
Cannabinoid receptor 2 Ki = 296.0 nM 6.53 Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described... -

Data from ChEMBL 36 via Core Engine