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Compound Detail

CHEMBL571858

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CN(C)CCn1cc(S(=O)(=O)c2cccc(F)c2)c2cccnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL571858
Phase Preclinical
Structure Type MOL
InChI Key SFSFIDVAEMDPIP-UHFFFAOYSA-N
4
Targets
11
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
2.57
ALogP
5
HBA
0
HBD
55.2
PSA (Ų)
0.71
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 C17H18FN3O2S
MW 347.42
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.99

Activity Summary

Ki 5 meas. best 8.32
EC50 3 meas. best 8.14
IC50 3 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 8.32 8.318 4.8 5
5-hydroxytryptamine receptor 6
CHEMBL3371
 EC50 8.14 8.14 7.3 3
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 6.46 6.46 351.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 IC50 6.19 6.19 644.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 5.32 5.32 4764.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 4.8 nM 8.32 Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells 19523834
5-hydroxytryptamine receptor 6 Ki = 4.8 nM 8.32 Displacement of [3H]lysergic acid diethylamide from human 5-HT6 receptor express... 26099069
5-hydroxytryptamine receptor 6 Ki = 4.8 nM 8.32 Displacement of [3H] LSD from 5-HT6R in human HeLa cells assessed as inhibition ... 34311086
5-hydroxytryptamine receptor 6 Ki = 4.8 nM 8.32 Displacement of [3H]-LSD from human 5-HT6 receptor expressed in human HeLa cells... 38190615
5-hydroxytryptamine receptor 6 Ki = 4.9 nM 8.31 Displacement of [3H]LSD from human HT6 receptor expressed in human HeLa cells 19884004
5-hydroxytryptamine receptor 6 EC50 = 7.3 nM 8.14 Agonist activity at human HT6 receptor expressed in human HeLa cells assessed as... 19884004
5-hydroxytryptamine receptor 6 EC50 = 7.3 nM 8.14 Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed ... 19523834
5-hydroxytryptamine receptor 6 EC50 = 7.3 nM 8.14 Agonist activity at human 5-HT6 receptor expressed in HeLa cells after 10 mins b... 26099069
5-hydroxytryptamine receptor 2A IC50 = 351.0 nM 6.46 Displacement of [125I]DOI from human cloned 5HT2A receptor expressed in CHO cell... 19523834
5-hydroxytryptamine receptor 2C IC50 = 644.0 nM 6.19 Displacement of [3H]5-HT from human cloned 5HT2C receptor expressed in CHO cells 19523834
5-hydroxytryptamine receptor 7 IC50 = 4764.0 nM 5.32 Displacement of [3H]LSD from human cloned 5HT7 receptor expressed in CHO cells 19523834

Literature References

PubMed DOI Target Context # Activities
26099069 10.1021/acs.jmedchem.5b00179 Unchecked 11
19523834 10.1016/j.bmc.2009.05.055 Unchecked 9
19523834 10.1016/j.bmc.2009.05.055 5-hydroxytryptamine receptor 6 3
19884004 10.1016/j.bmcl.2009.10.067 5-hydroxytryptamine receptor 6 3
38936149 10.1016/j.ejmech.2024.116615 Astrocyte 3
19523834 10.1016/j.bmc.2009.05.055 Rattus norvegicus 3
38936149 10.1016/j.ejmech.2024.116615 C8-D1A 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
26099069 10.1021/acs.jmedchem.5b00179 5-hydroxytryptamine receptor 6 2
19523834 10.1016/j.bmc.2009.05.055 5-hydroxytryptamine receptor 1B 1
19523834 10.1016/j.bmc.2009.05.055 5-hydroxytryptamine receptor 1D 1
19523834 10.1016/j.bmc.2009.05.055 5-hydroxytryptamine receptor 1F 1
19523834 10.1016/j.bmc.2009.05.055 D(4) dopamine receptor 1
19523834 10.1016/j.bmc.2009.05.055 D(3) dopamine receptor 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
19523834 10.1016/j.bmc.2009.05.055 D(2) dopamine receptor 1
19523834 10.1016/j.bmc.2009.05.055 5-hydroxytryptamine receptor 7 1
19523834 10.1016/j.bmc.2009.05.055 5-hydroxytryptamine receptor 2C 1

Data from ChEMBL 36 via Core Engine