Compound Detail
CHEMBL136562
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Basic Information
| ChEMBL ID | CHEMBL136562 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHGDILJGZLKKBP-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
3.15
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL265 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
| Adrenergic receptor beta CHEMBL2095166 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Dopamine receptor CHEMBL2093868 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | IC50 | = | 16.0 | nM | 7.8 | Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. | 7473566 |
| Sodium-dependent dopamine transporter | IC50 | = | 44.0 | nM | 7.36 | Effect on synaptosomal uptake inhibition of Dopamine transporter | 6134833 |
| D(2) dopamine receptor | IC50 | = | 82.0 | nM | 7.09 | Binding affinity against dopamine receptor D2 | 7473566 |
| Adrenergic receptor beta | IC50 | = | 140.0 | nM | 6.85 | Effect on synaptosomal uptake inhibition of Noradrenaline (NA) | 6134833 |
| Dopamine receptor | IC50 | = | 3200.0 | nM | 5.5 | Ability to displace [3H]haloperidol from rat striatal membranes, in order to mea... | 6134833 |
| Sodium-dependent serotonin transporter | IC50 | = | 9700.0 | nM | 5.01 | Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT) | 6134833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6134833 | 10.1021/jm00361a002 | Rattus norvegicus | 2 |
| 6134833 | 10.1021/jm00361a002 | Mus musculus | 1 |
| 6134833 | 10.1021/jm00361a002 | Dopamine receptor | 1 |
| 6134833 | 10.1021/jm00361a002 | Sodium-dependent dopamine transporter | 1 |
| 6134833 | 10.1021/jm00361a002 | Adrenergic receptor beta | 1 |
| 6134833 | 10.1021/jm00361a002 | Sodium-dependent serotonin transporter | 1 |
| 7473566 | 10.1021/jm00022a004 | D(1A) dopamine receptor | 1 |
| 7473566 | 10.1021/jm00022a004 | D(2) dopamine receptor | 1 |
| 7473566 | 10.1021/jm00022a004 | Dopamine receptors; D1 & D2 | 1 |
Data from ChEMBL 36 via Core Engine