Compound Detail
CHEMBL1085831
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Basic Information
| ChEMBL ID | CHEMBL1085831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFXILLLEWBTOSN-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
3.03
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 8.96 | 8.655 | 1.1 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.69 | 5.69 | 2042.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.05 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 1.1 | nM | 8.96 | Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells | 20462211 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 4.5 | nM | 8.35 | Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells | 20462211 |
| Sodium-dependent serotonin transporter | IC50 | = | 2042.0 | nM | 5.69 | Inhibition of SERT-mediated serotonin uptake in human JAR cells | 20462211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20462211 | 10.1021/jm100053t | Sodium-dependent noradrenaline transporter | 2 |
| 20462211 | 10.1021/jm100053t | Sodium-dependent dopamine transporter | 1 |
| 20462211 | 10.1021/jm100053t | Liver microsomes | 1 |
| 20462211 | 10.1021/jm100053t | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine