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Compound Detail

CHEMBL362628

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CN(C)CCc1c[nH]c2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL362628
Phase Preclinical
Structure Type MOL
InChI Key RZAXUKVIIWUIOM-UHFFFAOYSA-N
1
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

423.9
MW (Da)
3.44
ALogP
6
HBA
2
HBD
82.5
PSA (Ų)
0.50
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 C17H18ClN5O2S2
MW 423.95
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.73

Activity Summary

Ki 7 meas. best 9.24
EC50 2 meas. best 10.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 EC50 10.19 10.19 0.1 2
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 9.24 8.5186 0.6 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 EC50 = 0.06457 nM 10.19 Agonist activity at human 5HT6 receptor expressed in HEK293F cells assessed as s... 19159187
5-hydroxytryptamine receptor 6 EC50 = 0.06457 nM 10.19 Agonist activity at 5HT6 receptor 19739674
5-hydroxytryptamine receptor 6 Ki = 0.58 nM 9.24 Binding affinity to 5-HT6R (unknown origin) assessed as inhibition constant 34311086
5-hydroxytryptamine receptor 6 Ki = 0.58 nM 9.24 Binding affinity to 5-HT6 receptor (unknown origin) 38190615
5-hydroxytryptamine receptor 6 Ki = 2.2 nM 8.66 Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed ... 15771424
5-hydroxytryptamine receptor 6 Ki = 2.2 nM 8.66 Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by li... 19159187
5-hydroxytryptamine receptor 6 Ki = 2.2 nM 8.66 Binding affinity to 5HT6 receptor 19739674
5-hydroxytryptamine receptor 6 Ki = 2.2 nM 8.66 Binding affinity to 5HT6 receptor 19758807
5-hydroxytryptamine receptor 6 Ki = 312.0 nM 6.51 Antagonist activity at 5-HT6 receptor (unknown origin) 30496988

Literature References

PubMed DOI Target Context # Activities
19159187 10.1021/jm8009469 5-hydroxytryptamine receptor 6 3
19739674 10.1021/jm900796p 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 1
30496988 10.1016/j.ejmech.2018.11.017 5-hydroxytryptamine receptor 6 1
34311086 10.1016/j.bmcl.2021.128275 5-hydroxytryptamine receptor 6 1
38190615 10.1021/acs.jmedchem.3c02148 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine