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Compound Detail

CHEMBL3234700

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CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1CN1CC(O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3234700
Phase Preclinical
Structure Type MOL
InChI Key BREZZFOKFMYFGI-QOMWVZHYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
3.98
ALogP
6
HBA
1
HBD
70.7
PSA (Ų)
0.69
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 C22H29F3N4O2S
MW 470.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.62

Activity Summary

Ki 1 meas. best 8.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 8.79 8.79 1.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 1.63 nM 8.79 Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO-K1 cells b... 23865723

Literature References

PubMed DOI Target Context # Activities
23865723 10.1021/jm4005626 Cannabinoid receptor 2 1

Data from ChEMBL 36 via Core Engine