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Compound Detail

CHEMBL2165522

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COc1ccc2c(c1)c(CCN(C)C)c1n2S(=O)(=O)c2ccccc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2165522
Phase Preclinical
Structure Type MOL
InChI Key QNPXKWNLROHCNC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
2.97
ALogP
5
HBA
0
HBD
51.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
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 -0.59

Activity Summary

Ki 1 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.02 7.02 96.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 96.0 nM 7.02 Binding affinity to human 5-HT6 receptor 23036955

Literature References

PubMed DOI Target Context # Activities
23036955 10.1016/j.bmcl.2012.06.002 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine