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Compound Detail

CHEMBL407860

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O=S(=O)(Nc1ccc2c(ccn2CCCN2CCCCC2)c1)c1c(Cl)nc2sccn12

Basic Information

ChEMBL ID CHEMBL407860
Phase Preclinical
Structure Type MOL
InChI Key FGBNGCFMRUCMAW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

478.0
MW (Da)
4.68
ALogP
7
HBA
1
HBD
71.6
PSA (Ų)
0.42
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 C21H24ClN5O2S2
MW 478.04
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.12

Activity Summary

Ki 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
Ki 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 1000.0 nM 6.0 Binding affinity for human 5-hydroxytryptamine 6 receptor 15974573

Literature References

PubMed DOI Target Context # Activities
15771424 10.1021/jm049615n 5-hydroxytryptamine receptor 6 1
15974573 10.1021/jm050247c 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine