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Compound Detail

CHEMBL373322

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O=S(=O)(c1ccc2ccccc2c1)n1ccc2ccc(N3CCN4C=CCC4C3)cc21

Basic Information

ChEMBL ID CHEMBL373322
Phase Preclinical
Structure Type MOL
InChI Key FVZYGWDHUPVZJM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
4.44
ALogP
5
HBA
0
HBD
45.5
PSA (Ų)
0.48
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 C25H23N3O2S
MW 429.55
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.94

Activity Summary

Ki 1 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
Ki 9.7 9.7 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 0.1995 nM 9.7 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