Compound Detail
CHEMBL300315
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Basic Information
| ChEMBL ID | CHEMBL300315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFWKEFHMUGMJLM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
338.8
MW (Da)
4.87
ALogP
3
HBA
2
HBD
45.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Norepinephrine transporter CHEMBL304 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Norepinephrine transporter | IC50 | = | 43.0 | nM | 7.37 | Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar | 2754707 |
| Sodium-dependent dopamine transporter | IC50 | = | 130.0 | nM | 6.89 | Inhibition of the reuptake of dopamine in rat corpora striata. | 2754707 |
| Sodium-dependent serotonin transporter | IC50 | = | 9300.0 | nM | 5.03 | Inhibition of serotonin reuptake in rat whole brains without cerebellum | 2754707 |
| Acetylcholinesterase | IC50 | = | 10300.0 | nM | 4.99 | In vitro inhibition against acetylcholinesterase in rat striata. | 2754707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2754707 | 10.1021/jm00128a024 | Mus musculus | 6 |
| 2754707 | 10.1021/jm00128a024 | Rattus norvegicus | 1 |
| 2754707 | 10.1021/jm00128a024 | Acetylcholinesterase | 1 |
| 2754707 | 10.1021/jm00128a024 | Norepinephrine transporter | 1 |
| 2754707 | 10.1021/jm00128a024 | Sodium-dependent serotonin transporter | 1 |
| 2754707 | 10.1021/jm00128a024 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine