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Compound Detail

CHEMBL149429

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

Basic Information

ChEMBL ID CHEMBL149429
Phase Preclinical
Structure Type MOL
InChI Key BXUOVUWILQWARZ-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

399.9
MW (Da)
4.10
ALogP
3
HBA
0
HBD
37.4
PSA (Ų)
0.76
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 C19H20ClF2NO2S
MW 399.89
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.84

Activity Summary

Ki 7 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 9.6 9.6 0.2 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.85 8.85 1.4 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.24 7.24 58.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 6.82 6.82 150.0 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.26 6.26 550.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.25 nM 9.6 Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2... 11784153
5-hydroxytryptamine receptor 2A Ki = 1.4 nM 8.85 Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine... 11784153
5-hydroxytryptamine receptor 2C Ki = 58.0 nM 7.24 Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamin... 11784153
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 150.0 nM 6.82 Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gate... 11784153
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 150.0 nM 6.82 Inhibition of human ERG channel 19534531
Adrenergic receptor alpha-1 Ki = 550.0 nM 6.26 Binding affinity for displacement of [3H]prazosin to rat Alpha-1 adrenergic rece... 11784153
D(2) dopamine receptor Ki = 1100.0 nM 5.96 Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) re... 11784153

Literature References

PubMed DOI Target Context # Activities
11784153 10.1021/jm011030v 5-hydroxytryptamine receptor 2A 2
11784153 10.1021/jm011030v 5-hydroxytryptamine receptor 2C 1
11784153 10.1021/jm011030v D(2) dopamine receptor 1
11784153 10.1021/jm011030v Adrenergic receptor alpha-1 1
11784153 10.1021/jm011030v Voltage-gated inwardly rectifying potassium channel KCNH2 1
19534531 10.1021/jm900002x Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine