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Compound Detail

CHEMBL145939

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O=S(=O)(c1ccccc1)C1CCN(CCc2ccc(F)cc2F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL145939
Phase Preclinical
Structure Type MOL
InChI Key DZNPKDVRRVUXBU-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
5
PK Parameters
12
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.45
ALogP
3
HBA
0
HBD
37.4
PSA (Ų)
0.81
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 C19H21F2NO2S
MW 365.45
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.72

Activity Summary

Ki 10 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 9.74 9.74 0.2 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.48 9.48 0.3 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.6 7.6 25.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 6.0 6.0 1000.0 3
D(2) dopamine receptor
CHEMBL217
 Ki 5.85 5.85 1400.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 100.0 ng.hr.mL-1 -
Cmax 62.94 nM -
F 2.0 % Eutheria
MRT 1.0 hr -
Vd 2.0 L.kg-1 -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.18 nM 9.74 Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2... 11784153
5-hydroxytryptamine receptor 2A Ki = 0.18 nM 9.74 Binding affinity against rat 5-hydroxytryptamine 2A receptor 15993598
5-hydroxytryptamine receptor 2A Ki = 0.33 nM 9.48 Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine... 11784153
5-hydroxytryptamine receptor 2A Ki = 0.33 nM 9.48 Binding affinity against human 5-hydroxytryptamine 2A receptor 15993598
5-hydroxytryptamine receptor 2C Ki = 25.0 nM 7.6 Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamin... 11784153
5-hydroxytryptamine receptor 2C Ki = 25.0 nM 7.6 Binding affinity against human 5-hydroxytryptamine 2c receptor 15993598
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 1000.0 nM 6.0 Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gate... 11784153
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 1000.0 nM 6.0 Binding affinity against human IKr channel 15993598
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 1000.0 nM 6.0 Inhibition of human ERG channel 19534531
D(2) dopamine receptor Ki = 1400.0 nM 5.85 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 ADMET 6
11784153 10.1021/jm011030v 5-hydroxytryptamine receptor 2A 2
15993598 10.1016/j.bmcl.2005.05.104 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
15993598 10.1016/j.bmcl.2005.05.104 5-hydroxytryptamine receptor 2C 1
15993598 10.1016/j.bmcl.2005.05.104 D(2) dopamine receptor 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 No relevant target 1
19534531 10.1021/jm900002x Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine