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Compound Detail

CHEMBL176028

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CCN(CC)CCc1c[nH]c2ccc(NS(=O)(=O)c3cccc4c(Cl)cccc34)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL176028
Phase Preclinical
Structure Type MOL
InChI Key VBNSQPAQKREKCT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

456.0
MW (Da)
5.66
ALogP
3
HBA
2
HBD
65.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26ClN3O2S
MW 456.01
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.51

Activity Summary

Ki 1 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 8.48 8.48 3.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 3.3 nM 8.48 Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed ... 15771424

Literature References

PubMed DOI Target Context # Activities
15771424 10.1021/jm049615n 5-hydroxytryptamine receptor 6 2

Data from ChEMBL 36 via Core Engine