Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL170825

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCN(CCNS(=O)(=O)N(CC)CC)C1CCc2c(O)cccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL170825
Phase Preclinical
Structure Type MOL
InChI Key BEHVFSCUEIBFFU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

383.6
MW (Da)
2.14
ALogP
4
HBA
2
HBD
72.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H33N3O3S
MW 383.56
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.92

Activity Summary

IC50 2 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.39 7.025 41.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 41.0 nM 7.39 Dopamine receptor binding affinity by displacing the radioligand [3H]-dopamine f... 3712381
Unchecked IC50 = 220.0 nM 6.66 Dopamine receptor binding affinity by displacing the radioligand [3H]spiroperido... 3712381

Literature References

PubMed DOI Target Context # Activities
3712381 10.1021/jm00156a007 Rattus norvegicus 3
3712381 10.1021/jm00156a007 Unchecked 2

Data from ChEMBL 36 via Core Engine