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Compound Detail

CHEMBL35759

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CNc1nc(Cl)c([S+](C)[O-])c(N2CCN(C)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL35759
Phase Preclinical
Structure Type MOL
InChI Key AJFSZJLEGZLTMU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

303.8
MW (Da)
0.66
ALogP
6
HBA
1
HBD
67.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H18ClN5OS
MW 303.82
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.07

Activity Summary

Ki 1 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dopamine receptor
CHEMBL2093868
 Ki 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dopamine receptor Ki = 22000.0 nM 4.66 In vitro ability to displace [3H]spiroperidol from rat dopamine receptor 7154006

Literature References

PubMed DOI Target Context # Activities
7154006 10.1021/jm00354a014 Dopamine receptor 1

Data from ChEMBL 36 via Core Engine