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Compound Detail

CHEMBL328816

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Cc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328816
Phase Preclinical
Structure Type MOL
InChI Key ZNRJXSHXWJKTGJ-UHFFFAOYSA-N
3
Targets
11
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

286.4
MW (Da)
2.77
ALogP
4
HBA
1
HBD
65.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14N2O2S
MW 286.36
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.15

Activity Summary

Ki 6 meas. best 7.92
IC50 3 meas. best 6.52
Kd 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.92 7.9167 12.0 6
5-hydroxytryptamine receptor 6
CHEMBL3371
 Kd 7.0 7.0 100.0 1
ADMET
CHEMBL612558
 Kd 7.0 7.0 100.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 IC50 6.52 6.51 300.0 2
HEK293
CHEMBL614818
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 12.0 nM 7.92 Binding affinity towards human 5-hydroxytryptamine 6 receptor 12825922
5-hydroxytryptamine receptor 6 Ki = 12.0 nM 7.92 Binding affinity towards human 5-hydroxytryptamine 6 receptor 12951125
5-hydroxytryptamine receptor 6 Ki = 12.0 nM 7.92 Binding affinity against 5 Hydroxy tryptamine 6 receptor 15745826
5-hydroxytryptamine receptor 6 Ki = 12.0 nM 7.92 Binding affinity to 5HT6 receptor 19758807
5-hydroxytryptamine receptor 6 Ki = 12.0 nM 7.92 Binding affinity to 5-HT6 receptor (unknown origin) -
5-hydroxytryptamine receptor 6 Ki = 12.59 nM 7.9 Binding affinity for human 5-hydroxytryptamine 6 receptor 15974573
5-hydroxytryptamine receptor 6 Kd = 100.0 nM 7.0 Antagonistic activity towards 5-hydroxytryptamine 6 receptor was evaluated in cA... 12825922
ADMET Kd = 100.0 nM 7.0 pA2 value was determined 12951125
5-hydroxytryptamine receptor 6 IC50 = 300.0 nM 6.52 Antagonistic activity towards 5-hydroxytryptamine 6 receptor was evaluated in cA... 12825922
HEK293 IC50 = 320.0 nM 6.5 Inhibition of 5-HT stimulated cAMP production in HEK-5-HT6 cells 12951125
5-hydroxytryptamine receptor 6 IC50 = 320.0 nM 6.5 Antagonist activity at 5HT6 receptor 19758807

Literature References

PubMed DOI Target Context # Activities
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 6 3
19758807 10.1016/j.bmc.2009.08.006 5-hydroxytryptamine receptor 6 2
12951125 10.1016/s0960-894x(03)00612-7 5-hydroxytryptamine receptor 6 1
12951125 10.1016/s0960-894x(03)00612-7 HEK293 1
12951125 10.1016/s0960-894x(03)00612-7 ADMET 1
15745826 10.1016/j.bmcl.2005.01.031 5-hydroxytryptamine receptor 6 1
15974573 10.1021/jm050247c 5-hydroxytryptamine receptor 6 1
- 10.1007/s00044-004-0121-8 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine