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Compound Detail

CHEMBL60264

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COc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1N1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL60264
Phase Preclinical
Structure Type MOL
InChI Key BDHMSYNBSBZCAF-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

487.4
MW (Da)
2.85
ALogP
5
HBA
1
HBD
61.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22IN3O3S
MW 487.36
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.90

Activity Summary

Ki 8 meas. best 9.49
IC50 1 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL1075268
 Ki 9.49 8.205 0.3 4
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 8.6 8.6 2.5 2
Unchecked
CHEMBL612545
 Ki 8.22 7.895 6.0 2
5-hydroxytryptamine receptor 6
CHEMBL3371
 IC50 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 0.32 nM 9.49 Antagonist activity at mouse 5HT6 receptor W6.48A mutant expressed in COS7 cells... 20078106
5-hydroxytryptamine receptor 6 Ki = 0.75 nM 9.12 Antagonist activity at mouse wild type 5HT6 receptor expressed in COS7 cells ass... 20078106
5-hydroxytryptamine receptor 6 Ki = 2.512 nM 8.6 Binding affinity against human cloned 5-hydroxytryptamine 6 receptor in HeLa cel... 9925723
5-hydroxytryptamine receptor 6 Ki = 2.512 nM 8.6 Binding affinity for human 5-hydroxytryptamine 6 receptor 15974573
Unchecked Ki = 6.0 nM 8.22 Antagonist activity at mouse 5HT6 receptor C5.43A mutant expressed in COS7 cells... 20078106
5-hydroxytryptamine receptor 6 IC50 = 19.0 nM 7.72 Antagonist activity at human 5-HT6 receptor expressed in human HeLa cells assess... 23820387
Unchecked Ki = 27.0 nM 7.57 Antagonist activity at mouse 5HT6 receptor N6.55A mutant expressed in COS7 cells... 20078106
5-hydroxytryptamine receptor 6 Ki = 54.0 nM 7.27 Antagonist activity at mouse 5HT6 receptor C3.36A mutant expressed in COS7 cells... 20078106
5-hydroxytryptamine receptor 6 Ki = 114.0 nM 6.94 Antagonist activity at mouse 5HT6 receptor F6.52A mutant expressed in COS7 cells... 20078106

Literature References

PubMed DOI Target Context # Activities
38901106 10.1016/j.ejmech.2024.116601 5-hydroxytryptamine receptor 6 4
20078106 10.1021/jm901672k 5-hydroxytryptamine receptor 6 4
33439019 10.1021/acs.jmedchem.0c02009 Unchecked 4
37567058 10.1016/j.ejmech.2023.115695 5-hydroxytryptamine receptor 6 3
20078106 10.1021/jm901672k Unchecked 2
23820387 10.1016/j.bmcl.2013.05.100 5-hydroxytryptamine receptor 6 2
32693296 10.1016/j.ejmech.2020.112529 5-hydroxytryptamine receptor 6 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
33439019 10.1021/acs.jmedchem.0c02009 ADMET 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
37657272 10.1016/j.ejmech.2023.115756 5-hydroxytryptamine receptor 6 1
34530376 10.1016/j.ejmech.2021.113792 Cholinesterase 1
34530376 10.1016/j.ejmech.2021.113792 5-hydroxytryptamine receptor 6 1
9925723 10.1021/jm980532e 5-hydroxytryptamine receptor 6 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
23810425 10.1016/j.bmc.2013.05.051 5-hydroxytryptamine receptor 6 1
23810425 10.1016/j.bmc.2013.05.051 5-hydroxytryptamine receptor 4 1
23810425 10.1016/j.bmc.2013.05.051 5-hydroxytryptamine receptor 7 1
15974573 10.1021/jm050247c 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine