Compound Detail
CHEMBL287474
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Basic Information
| ChEMBL ID | CHEMBL287474 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKONYSHULTYBAP-MAUKXSAKSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
318.2
MW (Da)
5.28
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.69
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Norepinephrine transporter CHEMBL304 | Ki | 9.17 | 9.17 | 0.7 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Serotonin 1 (5-HT1) receptor CHEMBL2095159 | Ki | 6.33 | 6.33 | 465.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 6.0 | 6.0 | 990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Norepinephrine transporter | Ki | = | 0.68 | nM | 9.17 | Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes | 3039136 |
| Sodium-dependent dopamine transporter | Ki | = | 0.99 | nM | 9.0 | Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes | 3039136 |
| Sodium-dependent serotonin transporter | Ki | = | 1.8 | nM | 8.74 | Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter... | 3039136 |
| Serotonin 1 (5-HT1) receptor | Ki | = | 465.0 | nM | 6.33 | Binding affinity towards serotonin S1 receptor | 3039136 |
| Adrenergic receptor alpha-2 | Ki | = | 990.0 | nM | 6.0 | Binding affinity towards alpha-2 adrenergic receptor | 3039136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3039136 | 10.1021/jm00391a028 | Mus musculus | 3 |
| 3039136 | 10.1021/jm00391a028 | Sodium-dependent dopamine transporter | 1 |
| 3039136 | 10.1021/jm00391a028 | Norepinephrine transporter | 1 |
| 3039136 | 10.1021/jm00391a028 | Sodium-dependent serotonin transporter | 1 |
| 3039136 | 10.1021/jm00391a028 | D(2) dopamine receptor | 1 |
| 3039136 | 10.1021/jm00391a028 | Adrenergic receptor alpha-1 | 1 |
| 3039136 | 10.1021/jm00391a028 | Adrenergic receptor alpha-2 | 1 |
| 3039136 | 10.1021/jm00391a028 | Muscarinic acetylcholine receptor | 1 |
| 3039136 | 10.1021/jm00391a028 | Serotonin 1 (5-HT1) receptor | 1 |
| 3039136 | 10.1021/jm00391a028 | Serotonin 2 (5-HT2) receptor | 1 |
Data from ChEMBL 36 via Core Engine