Compound Detail
CHEMBL131384
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Basic Information
| ChEMBL ID | CHEMBL131384 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOMLIKNXFZFNRZ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
168.2
MW (Da)
0.18
ALogP
4
HBA
4
HBD
92.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.52
Ki 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Norepinephrine transporter CHEMBL304 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Rattus norvegicus CHEMBL376 | EC50 | 5.52 | 5.08 | 3000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Norepinephrine transporter | Ki | = | 11.0 | nM | 7.96 | Evaluated for the Competitive inhibition of uptake of norepinephrine | 7562944 |
| Sodium-dependent dopamine transporter | Ki | = | 17.0 | nM | 7.77 | Evaluated for the Competitive inhibition of uptake of dopamine transporter | 7562944 |
| Rattus norvegicus | EC50 | = | 3000.0 | nM | 5.52 | Evaluated for the stimulation of synaptosomal release of Dopamine (release const... | 7562944 |
| Rattus norvegicus | EC50 | = | 23000.0 | nM | 4.64 | Evaluated for the stimulation of synaptosomal release of norepinephrine (release... | 7562944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1246049 | 10.1021/jm00223a007 | Catechol O-methyltransferase | 15 |
| 7562944 | 10.1021/jm00020a024 | Mus musculus | 6 |
| 7562944 | 10.1021/jm00020a024 | Rattus norvegicus | 2 |
| 1246038 | 10.1021/jm00223a029 | Mus musculus | 2 |
| 7562944 | 10.1021/jm00020a024 | Norepinephrine transporter | 1 |
| 7562944 | 10.1021/jm00020a024 | Sodium-dependent dopamine transporter | 1 |
| 3959028 | 10.1021/jm00154a013 | Mus musculus | 1 |
| 1246049 | 10.1021/jm00223a007 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine