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Compound Detail

CHEMBL175835

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CN(C)CCc1c[nH]c2ccc(NS(=O)(=O)c3ccc4c(Cl)cccc4c3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL175835
Phase Preclinical
Structure Type MOL
InChI Key OOIQBABUMXSCPC-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

428.0
MW (Da)
4.88
ALogP
3
HBA
2
HBD
65.2
PSA (Ų)
0.46
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 C22H22ClN3O2S
MW 427.96
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.34

Activity Summary

Ki 4 meas. best 9.7
EC50 2 meas. best 9.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 9.7 9.2875 0.2 4
5-hydroxytryptamine receptor 6
CHEMBL3371
 EC50 9.53 9.53 0.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 0.2 nM 9.7 Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed ... 15771424
5-hydroxytryptamine receptor 6 EC50 = 0.2951 nM 9.53 Agonist activity at human 5HT6 receptor expressed in HEK293F cells assessed as s... 19159187
5-hydroxytryptamine receptor 6 EC50 = 0.2951 nM 9.53 Agonist activity at 5HT6 receptor 19758807
5-hydroxytryptamine receptor 6 Ki = 0.7 nM 9.15 Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells 17892934
5-hydroxytryptamine receptor 6 Ki = 0.7 nM 9.15 Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by li... 19159187
5-hydroxytryptamine receptor 6 Ki = 0.7 nM 9.15 Binding affinity to 5HT6 receptor 19758807

Literature References

PubMed DOI Target Context # Activities
19159187 10.1021/jm8009469 5-hydroxytryptamine receptor 6 3
15771424 10.1021/jm049615n 5-hydroxytryptamine receptor 6 2
19758807 10.1016/j.bmc.2009.08.006 5-hydroxytryptamine receptor 6 2
17892934 10.1016/j.bmcl.2007.09.016 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine