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Compound Detail

CHEMBL170018

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

Basic Information

ChEMBL ID CHEMBL170018
Phase Preclinical
Structure Type MOL
InChI Key YMDNTVKLNFDMSH-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
1.75
ALogP
4
HBA
2
HBD
72.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H31N3O3S
MW 369.53
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.88

Activity Summary

IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 6.715 100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 Dopamine receptor binding affinity by displacing the radioligand [3H]-dopamine f... 3712381
Unchecked IC50 = 370.0 nM 6.43 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