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Compound Detail

CHEMBL2115229

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CCCCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)cc2c1O[C@@H](C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2115229
Phase Preclinical
Structure Type MOL
InChI Key ITVVMWXAZTUXIL-ZFWWWQNUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
1.65
ALogP
5
HBA
2
HBD
101.7
PSA (Ų)
0.73
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 C19H29N3O4S
MW 395.53
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.13

Activity Summary

Ki 1 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 7.02 7.02 95.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 95.0 nM 7.02 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