Compound Detail
CHEMBL5087167
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Basic Information
| ChEMBL ID | CHEMBL5087167 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNCAUYFDXJSKPL-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
3.34
ALogP
7
HBA
0
HBD
70.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 5.14
IC50 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H4 receptor CHEMBL5657 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.14 | 5.14 | 7216.1 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 5.12 | 5.12 | 7585.8 | 2 |
| D(3) dopamine receptor CHEMBL234 | Ki | 5.06 | 5.06 | 8625.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H4 receptor | IC50 | = | 6900.0 | nM | 5.16 | mBMMC chemotaxis | - |
| Sodium-dependent dopamine transporter | Ki | = | 7216.06 | nM | 5.14 | GPCRScan assay: inhibition of DAT | - |
| Sodium-dependent dopamine transporter | Ki | = | 7244.36 | nM | 5.14 | GPCRScan assay: inhibition of DAT | - |
| 5-hydroxytryptamine receptor 1A | Ki | = | 7661.26 | nM | 5.12 | GPCRScan assay: inhibition of 5-HT1A | - |
| 5-hydroxytryptamine receptor 1A | Ki | = | 7585.78 | nM | 5.12 | GPCRScan assay: inhibition of 5-HT1A | - |
| D(3) dopamine receptor | Ki | = | 8625.81 | nM | 5.06 | GPCRScan assay: inhibition of D3 | - |
| D(3) dopamine receptor | Ki | = | 8709.64 | nM | 5.06 | GPCRScan assay: inhibition of D3 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5058645 | Sodium-dependent dopamine transporter | 3 |
| - | 10.6019/CHEMBL5058645 | D(3) dopamine receptor | 3 |
| - | 10.6019/CHEMBL5058645 | 5-hydroxytryptamine receptor 1A | 3 |
| - | 10.6019/CHEMBL5058645 | Histamine H4 receptor | 2 |
| - | 10.6019/CHEMBL5058645 | 5-hydroxytryptamine receptor 7 | 1 |
| - | 10.6019/CHEMBL5058645 | Beta-2 adrenergic receptor | 1 |
| - | 10.6019/CHEMBL5058645 | Beta-1 adrenergic receptor | 1 |
| - | 10.6019/CHEMBL5058645 | Histamine H2 receptor | 1 |
| - | 10.6019/CHEMBL5058645 | Alpha-2B adrenergic receptor | 1 |
| - | 10.6019/CHEMBL5058645 | Alpha-2A adrenergic receptor | 1 |
| - | 10.6019/CHEMBL5058645 | Alpha-1D adrenergic receptor | 1 |
| - | 10.6019/CHEMBL5058645 | Alpha-1B adrenergic receptor | 1 |
| - | 10.6019/CHEMBL5058645 | Alpha-1A adrenergic receptor | 1 |
| - | 10.6019/CHEMBL5058645 | 5-hydroxytryptamine receptor 6 | 1 |
| - | 10.6019/CHEMBL5058645 | 5-hydroxytryptamine receptor 5A | 1 |
| - | 10.6019/CHEMBL5058645 | 5-hydroxytryptamine receptor 3A | 1 |
| - | 10.6019/CHEMBL5058645 | 5-hydroxytryptamine receptor 2C | 1 |
| - | 10.6019/CHEMBL5058645 | 5-hydroxytryptamine receptor 2B | 1 |
| - | 10.6019/CHEMBL5058645 | 5-hydroxytryptamine receptor 2A | 1 |
| - | 10.6019/CHEMBL5058645 | 5-hydroxytryptamine receptor 1E | 1 |
Data from ChEMBL 36 via Core Engine