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Compound Detail

CHEMBL358075

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O=S(=O)(c1ccc(F)cc1)C1CCN(CCc2ccc(F)cc2F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL358075
Phase Preclinical
Structure Type MOL
InChI Key RFHWREWMZPGWCN-UHFFFAOYSA-N
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
3.58
ALogP
3
HBA
0
HBD
37.4
PSA (Ų)
0.74
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 C19H20F3NO2S
MW 383.44
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.65

Activity Summary

Ki 14 meas. best 9.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.38 9.38 0.4 4
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.72 8.72 1.9 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.41 7.1325 39.0 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 6.15 6.15 710.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.42 nM 9.38 Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine... 11784153
5-hydroxytryptamine receptor 2A Ki = 0.42 nM 9.38 Binding affinity against human 5-hydroxytryptamine 2A receptor 15993598
5-hydroxytryptamine receptor 2A Ki = 0.42 nM 9.38 Binding affinity to human 5HT2A 16632354
5-hydroxytryptamine receptor 2A Ki = 0.42 nM 9.38 Displacement of [3H]- ketanserin from human 5HT2A receptor expressed CHO cells 20493697
5-hydroxytryptamine receptor 2A Ki = 1.9 nM 8.72 Binding affinity to Wistar rat cortex membrane homogenate 5-HT2A receptor incuba... 35939391
5-hydroxytryptamine receptor 2C Ki = 39.0 nM 7.41 Displacement of [3H]mesulergine from human 5HT2C receptor expressed CHO cells 20493697
5-hydroxytryptamine receptor 2C Ki = 92.0 nM 7.04 Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamin... 11784153
5-hydroxytryptamine receptor 2C Ki = 92.0 nM 7.04 Binding affinity against human 5-hydroxytryptamine 2c receptor 15993598
5-hydroxytryptamine receptor 2C Ki = 92.0 nM 7.04 Binding affinity to human 5HT2C 16632354
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 710.0 nM 6.15 Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gate... 11784153
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 710.0 nM 6.15 Binding affinity against human IKr channel 15993598
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 710.0 nM 6.15 Binding affinity to human IKr 16632354
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 710.0 nM 6.15 Inhibition of human ERG channel 19534531
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 710.0 nM 6.15 Displacement of [3H]-dofetilide from human ERG receptor expressed HEK cells 20493697

Literature References

PubMed DOI Target Context # Activities
16632354 10.1016/j.bmcl.2006.03.050 D(2) dopamine receptor 1
35939391 10.1021/acs.jmedchem.2c00633 5-hydroxytryptamine receptor 2A 1
20493697 10.1016/j.bmcl.2010.04.090 5-hydroxytryptamine receptor 2C 1
20493697 10.1016/j.bmcl.2010.04.090 Liver microsomes 1
20493697 10.1016/j.bmcl.2010.04.090 Serotonin 2 receptors; 5-HT2a & 5-HT2c 1
20493697 10.1016/j.bmcl.2010.04.090 5-hydroxytryptamine receptor 2A 1
19534531 10.1021/jm900002x Voltage-gated inwardly rectifying potassium channel KCNH2 1
16632354 10.1016/j.bmcl.2006.03.050 Voltage-gated inwardly rectifying potassium channel KCNH2 1
16632354 10.1016/j.bmcl.2006.03.050 Serotonin 2 receptors; 5-HT2a & 5-HT2c 1
16632354 10.1016/j.bmcl.2006.03.050 5-hydroxytryptamine receptor 2C 1
16632354 10.1016/j.bmcl.2006.03.050 5-hydroxytryptamine receptor 2A 1
11784153 10.1021/jm011030v 5-hydroxytryptamine receptor 2A 1
15993598 10.1016/j.bmcl.2005.05.104 No relevant target 1
15993598 10.1016/j.bmcl.2005.05.104 Voltage-gated inwardly rectifying potassium channel KCNH2 1
15993598 10.1016/j.bmcl.2005.05.104 D(2) dopamine receptor 1
15993598 10.1016/j.bmcl.2005.05.104 5-hydroxytryptamine receptor 2C 1
15993598 10.1016/j.bmcl.2005.05.104 5-hydroxytryptamine receptor 2A 1
11784153 10.1021/jm011030v Voltage-gated inwardly rectifying potassium channel KCNH2 1
11784153 10.1021/jm011030v Adrenergic receptor alpha-1 1
11784153 10.1021/jm011030v D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine