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Compound Detail

CHEMBL156610

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COc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(OC)c(N2CCNCC2)c1

Basic Information

ChEMBL ID CHEMBL156610
Phase Preclinical
Structure Type MOL
InChI Key JPKPKKWPHXOPGD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
2.93
ALogP
6
HBA
2
HBD
79.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22F3N3O4S
MW 445.46
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.66

Activity Summary

Ki 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
Ki 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 3.981 nM 8.4 Binding affinity against human 5-hydroxytryptamine 6 receptor 11140733

Literature References

PubMed DOI Target Context # Activities
11140733 10.1016/s0960-894x(00)00597-7 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine