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Compound Detail

CHEMBL148058

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NC(=O)c1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL148058
Phase Preclinical
Structure Type MOL
InChI Key BYFGXTUYWNOQIF-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
2.54
ALogP
4
HBA
1
HBD
80.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22F2N2O3S
MW 408.47
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.71

Activity Summary

Ki 6 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.28 9.28 0.5 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.96 8.96 1.1 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.0 7.0 100.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.0 6.0 1000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.89 5.89 1300.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 199.0 ng.hr.mL-1 -
Cmax 171.37 nM -
F 22.0 % Eutheria
MRT 0.9 hr -
Vd 1.0 L.kg-1 -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.52 nM 9.28 Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine... 11784153
5-hydroxytryptamine receptor 2A Ki = 1.1 nM 8.96 Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2... 11784153
5-hydroxytryptamine receptor 2C Ki = 100.0 nM 7.0 Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamin... 11784153
D(2) dopamine receptor Ki = 1000.0 nM 6.0 Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) re... 11784153
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 1300.0 nM 5.89 Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gate... 11784153
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 1300.0 nM 5.89 Inhibition of human ERG channel 19534531

Literature References

PubMed DOI Target Context # Activities
11784153 10.1021/jm011030v ADMET 6
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