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Compound Detail

CHEMBL2115233

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CCCCCCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2115233
Phase Preclinical
Structure Type MOL
InChI Key ARSAADUCGPEJRE-HNNXBMFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
2.12
ALogP
5
HBA
2
HBD
101.7
PSA (Ų)
0.59
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 C19H31N3O4S
MW 397.54
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.37

Activity Summary

Ki 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 1400.0 nM 5.85 Binding affinity towards dopamine receptor D2 using as [3H]-spiperone radioligan... 1825115

Literature References

PubMed DOI Target Context # Activities
1825115 10.1021/jm00105a041 D(2) dopamine receptor 1
1825115 10.1021/jm00105a041 Mus musculus 1
1825115 10.1021/jm00105a041 Dopamine receptor 1

Data from ChEMBL 36 via Core Engine