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Compound Detail

CHEMBL191415

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COc1cc(N)cc(NS(=O)(=O)c2ccc(N)cc2)c1

Basic Information

ChEMBL ID CHEMBL191415
Phase Preclinical
Structure Type MOL
InChI Key UYFPAWMKXVKTSU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

293.4
MW (Da)
1.66
ALogP
5
HBA
3
HBD
107.4
PSA (Ų)
0.74
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 C13H15N3O3S
MW 293.35
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.27

Activity Summary

Ki 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
Ki 7.4 7.4 39.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 39.81 nM 7.4 Binding affinity for human 5-hydroxytryptamine 6 receptor 15974573

Literature References

PubMed DOI Target Context # Activities
15974573 10.1021/jm050247c 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine