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Compound Detail

CHEMBL319322

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CO[C@H]1c2cccc3c2c(cn3S(=O)(=O)c2ccc(C)cc2)C[C@@H]1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL319322
Phase Preclinical
Structure Type MOL
InChI Key DQCXQMTXJOELTJ-LPHOPBHVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
2.76
ALogP
5
HBA
1
HBD
74.3
PSA (Ų)
0.78
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 C19H20N2O3S
MW 356.45
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.29

Activity Summary

Ki 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 130.0 nM 6.89 Binding affinity towards human 5-hydroxytryptamine 6 receptor 12825922

Literature References

PubMed DOI Target Context # Activities
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine