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Compound Detail

CHEMBL4125735

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O=S(=O)(c1cccc(Cl)c1)n1ccc2c(N[C@H]3CCNC3)nc3ccccc3c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4125735
Phase Preclinical
Structure Type MOL
InChI Key SNVFALINPNEXRI-HNNXBMFYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

426.9
MW (Da)
3.85
ALogP
6
HBA
2
HBD
76.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19ClN4O2S
MW 426.93
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.37

Activity Summary

Ki 5 meas. best 8.52
IC50 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 8.52 8.52 3.0 5
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.8 5.8 1601.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 3.0 nM 8.52 Displacement of [3H]LSD from human 5-HT6R expressed in HEK293 cell membranes aft... 29853337
5-hydroxytryptamine receptor 6 Ki = 3.0 nM 8.52 Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incub... 31229876
5-hydroxytryptamine receptor 6 Ki = 3.0 nM 8.52 Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membr... 34467765
5-hydroxytryptamine receptor 6 Ki = 3.0 nM 8.52 Displacement of [3H]-LSD from human 5-HT6R stably expressed in HEK293 cells by r... 35397400
5-hydroxytryptamine receptor 6 Ki = 3.0 nM 8.52 Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell memb... 38190615
Amine oxidase [flavin-containing] B IC50 = 1601.0 nM 5.8 Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated... 35397400

Literature References

PubMed DOI Target Context # Activities
38936149 10.1016/j.ejmech.2024.116615 Astrocyte 3
29853337 10.1016/j.bmc.2018.05.033 5-hydroxytryptamine receptor 6 2
34467765 10.1021/acs.jmedchem.1c00224 Rattus norvegicus 2
38936149 10.1016/j.ejmech.2024.116615 C8-D1A 2
31229876 10.1016/j.ejmech.2019.06.022 5-hydroxytryptamine receptor 6 1
34467765 10.1021/acs.jmedchem.1c00224 5-hydroxytryptamine receptor 6 1
34467765 10.1021/acs.jmedchem.1c00224 Unchecked 1
35397400 10.1016/j.ejmech.2022.114329 5-hydroxytryptamine receptor 6 1
35397400 10.1016/j.ejmech.2022.114329 Amine oxidase [flavin-containing] B 1
38190615 10.1021/acs.jmedchem.3c02148 5-hydroxytryptamine receptor 6 1
38936149 10.1016/j.ejmech.2024.116615 5-hydroxytryptamine receptor 6 1
38936149 10.1016/j.ejmech.2024.116615 SH-SY5Y 1
38936149 10.1016/j.ejmech.2024.116615 PC-12 1

Data from ChEMBL 36 via Core Engine