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Compound Detail

CHEMBL262538

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CCCN(CCCS(C)(=O)=O)C1CCc2c(O)cccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL262538
Phase Preclinical
Structure Type MOL
InChI Key REHXXYIOTYMGDS-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

325.5
MW (Da)
2.40
ALogP
4
HBA
1
HBD
57.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H27NO3S
MW 325.47
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.55

Activity Summary

IC50 2 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.96 6.345 110.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 110.0 nM 6.96 Dopamine receptor binding affinity by displacing the radioligand [3H]-dopamine f... 3712381
Unchecked IC50 = 1860.0 nM 5.73 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