Compound Detail
CHEMBL589494
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Basic Information
| ChEMBL ID | CHEMBL589494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMEDIUSDIYRUSA-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
231.3
MW (Da)
3.05
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Acetylcholine receptor; alpha1/beta1/delta/gamma CHEMBL1907588 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.38 | 6.38 | 414.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.24 | 6.24 | 577.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha3/beta4 | IC50 | = | 11.0 | nM | 7.96 | Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assesse... | 20158204 |
| Acetylcholine receptor; alpha1/beta1/delta/gamma | IC50 | = | 53.0 | nM | 7.28 | Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in hu... | 20158204 |
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 56.0 | nM | 7.25 | Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY... | 20158204 |
| Sodium-dependent dopamine transporter | IC50 | = | 414.0 | nM | 6.38 | Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells | 20158204 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 577.0 | nM | 6.24 | Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells | 20158204 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20158204 | 10.1021/jm9017465 | Mus musculus | 4 |
| 20158204 | 10.1021/jm9017465 | Neuronal acetylcholine receptor; alpha3/beta4 | 2 |
| 20158204 | 10.1021/jm9017465 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 2 |
| 20158204 | 10.1021/jm9017465 | Neuronal acetylcholine receptor; alpha4/beta2 | 2 |
| 20158204 | 10.1021/jm9017465 | Neuronal acetylcholine receptor; alpha4/beta4 | 2 |
| 20158204 | 10.1021/jm9017465 | Sodium-dependent dopamine transporter | 1 |
| 20158204 | 10.1021/jm9017465 | Sodium-dependent noradrenaline transporter | 1 |
| 20158204 | 10.1021/jm9017465 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine