Compound Detail
CHEMBL566618
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Basic Information
| ChEMBL ID | CHEMBL566618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPHSTODYKZLNFU-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
251.8
MW (Da)
3.44
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.58
Ki 2 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.66 | 6.66 | 221.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.66 | 5.66 | 2200.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha3/beta4 | IC50 | = | 26.0 | nM | 7.58 | Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assesse... | 20158204 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 221.0 | nM | 6.66 | Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells | 19821577 |
| Sodium-dependent dopamine transporter | IC50 | = | 980.0 | nM | 6.01 | Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells | 19821577 |
| Sodium-dependent dopamine transporter | Ki | = | 2200.0 | nM | 5.66 | Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells | 19821577 |
| Sodium-dependent noradrenaline transporter | Ki | = | 5700.0 | nM | 5.24 | Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells | 19821577 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19821577 | 10.1021/jm901189z | Rattus norvegicus | 27 |
| 19821577 | 10.1021/jm901189z | Mus musculus | 4 |
| 20158204 | 10.1021/jm9017465 | Mus musculus | 4 |
| 19821577 | 10.1021/jm901189z | Sodium-dependent dopamine transporter | 2 |
| 19821577 | 10.1021/jm901189z | Sodium-dependent noradrenaline transporter | 2 |
| 19821577 | 10.1021/jm901189z | Sodium-dependent serotonin transporter | 2 |
| 20158204 | 10.1021/jm9017465 | Neuronal acetylcholine receptor; alpha3/beta4 | 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 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 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