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Compound Detail

CHEMBL348364

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COc1ccc(S(=O)(=O)Nc2cc(Br)cc(Br)c2F)cc1N1CCNCC1

Basic Information

ChEMBL ID CHEMBL348364
Phase Preclinical
Structure Type MOL
InChI Key LIXZBFFJVFHSQY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

523.2
MW (Da)
3.57
ALogP
5
HBA
2
HBD
70.7
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18Br2FN3O3S
MW 523.22
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.55

Activity Summary

Ki 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
Ki 8.6 8.6 2.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 2.512 nM 8.6 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