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Compound Detail

CHEMBL2115227

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CCCCCCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)cc2c1O[C@@H](C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2115227
Phase Preclinical
Structure Type MOL
InChI Key SHWNENMUVQNYBC-RDJZCZTQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

423.6
MW (Da)
2.43
ALogP
5
HBA
2
HBD
101.7
PSA (Ų)
0.59
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 C21H33N3O4S
MW 423.58
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.98

Activity Summary

Ki 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 6.2 6.2 630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 630.0 nM 6.2 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