Compound Detail
CHEMBL60064
4-BENZENESULFINYLMETHYL-1-[2-(5-FLUORO-1H-INDOL-3-YL)-ETHYL]-PIPERIDIN-4-OL (STRUCTURAL MIX) Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL60064 |
| Name | 4-BENZENESULFINYLMETHYL-1-[2-(5-FLUORO-1H-INDOL-3-YL)-ETHYL]-PIPERIDIN-4-OL (STRUCTURAL MIX) |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWIWOPFCNLLGBQ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
3.48
ALogP
3
HBA
2
HBD
62.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.3
IC50 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL4554 | Ki | 9.3 | 8.7 | 0.5 | 2 |
| Substance-K receptor CHEMBL2327 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 0.5012 | nM | 9.3 | Binding affinity by displacement of radiolabeled GR-100679 from Tachykinin recep... | - |
| Substance-K receptor | Ki | = | 7.943 | nM | 8.1 | Binding affinity by displacement of radiolabeled GR-100679 from Tachykinin recep... | - |
| Substance-K receptor | IC50 | = | 22.0 | nM | 7.66 | Binding affinity for heterologously expressed human Tachykinin receptor 2 using ... | 11277528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80541-2 | Substance-K receptor | 2 |
| 11277528 | 10.1016/s0960-894x(01)00074-9 | Substance-K receptor | 1 |
Data from ChEMBL 36 via Core Engine