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Compound Detail

CHEMBL146595

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O=S1(=O)c2ccccc2CCC12CCN(CCc1ccc(F)cc1F)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL146595
Phase Preclinical
Structure Type MOL
InChI Key MWKPULBVVRSUJC-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
3.76
ALogP
3
HBA
0
HBD
37.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23F2NO2S
MW 391.48
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.17

Activity Summary

Ki 6 meas. best 9.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.39 9.39 0.4 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 9.21 9.21 0.6 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.39 7.39 41.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 6.24 6.24 570.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.82 5.82 1500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1.0 ng.hr.mL-1 -
Cmax 2.554 nM -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.41 nM 9.39 Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine... 11784153
5-hydroxytryptamine receptor 2A Ki = 0.61 nM 9.21 Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2... 11784153
5-hydroxytryptamine receptor 2C Ki = 41.0 nM 7.39 Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamin... 11784153
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 570.0 nM 6.24 Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gate... 11784153
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 570.0 nM 6.24 Inhibition of human ERG channel 19534531
D(2) dopamine receptor Ki = 1500.0 nM 5.82 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 ADMET 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