Compound Detail
CHEMBL303282
TOPSENTIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL303282 |
| Name | TOPSENTIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVPNFKRGOFJQOO-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
3.98
ALogP
3
HBA
4
HBD
97.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.94
IC50 1 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.94 | 5.94 | 1150.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 5.32 | 5.32 | 4740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor | Ki | = | 1150.0 | nM | 5.94 | Compound was tested for its binding affinity towards Rat-1 cells stably expressi... | - |
| HeLa | IC50 | = | 4400.0 | nM | 5.36 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 27779395 |
| Alpha-1A adrenergic receptor | Ki | = | 4740.0 | nM | 5.32 | Compound was tested for its binding affinity towards Rat-1 cells stably expressi... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00376-9 | Alpha-1A adrenergic receptor | 1 |
| - | 10.1016/0960-894X(96)00376-9 | Alpha-1B adrenergic receptor | 1 |
| - | 10.1016/0960-894X(96)00376-9 | Adrenergic receptors; alpha-1 A & B | 1 |
| 10785411 | 10.1021/np9903292 | NON-PROTEIN TARGET | 1 |
| 15921415 | 10.1021/np049577a | A549 | 1 |
| 15921415 | 10.1021/np049577a | SK-OV-3 | 1 |
| 15921415 | 10.1021/np049577a | SK-MEL-2 | 1 |
| 15921415 | 10.1021/np049577a | XF498 | 1 |
| 15921415 | 10.1021/np049577a | HCT-15 | 1 |
| 15921415 | 10.1021/np049577a | P388 | 1 |
| 27779395 | 10.1021/acs.jnatprod.6b00710 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine