Compound Detail
CHEMBL541226
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Basic Information
| ChEMBL ID | CHEMBL541226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMLGZPQHVSFYSD-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
336.3
MW (Da)
5.11
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.84
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.08 | 6.08 | 840.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.02 | 6.02 | 950.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.45 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 8.0 | nM | 8.1 | Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells | 19359175 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 16.0 | nM | 7.8 | Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells | 19359175 |
| Sodium-dependent dopamine transporter | IC50 | = | 200.0 | nM | 6.7 | Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells | 19359175 |
| Unchecked | IC50 | = | 840.0 | nM | 6.08 | Inhibition of tetrodotoxin-sensitive sodium channel | 19359175 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 950.0 | nM | 6.02 | Inhibition of human ERG channel | 19359175 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19359175 | 10.1016/j.bmcl.2009.03.090 | Sodium-dependent serotonin transporter | 1 |
| 19359175 | 10.1016/j.bmcl.2009.03.090 | Sodium-dependent noradrenaline transporter | 1 |
| 19359175 | 10.1016/j.bmcl.2009.03.090 | Sodium-dependent dopamine transporter | 1 |
| 19359175 | 10.1016/j.bmcl.2009.03.090 | Liver microsomes | 1 |
| 19359175 | 10.1016/j.bmcl.2009.03.090 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19359175 | 10.1016/j.bmcl.2009.03.090 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine