Compound Detail
CHEMBL436760
BROMOTOPSENTIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL436760 |
| Name | BROMOTOPSENTIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHGQVXFIJGWOFP-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
421.2
MW (Da)
4.74
ALogP
3
HBA
4
HBD
97.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.77
Ki 2 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.13 | 6.13 | 740.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 4.9 | 4.9 | 12590.0 | 1 |
| Sortase A CHEMBL5362 | IC50 | 4.4 | 4.4 | 39600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor | Ki | = | 740.0 | nM | 6.13 | Compound was tested for its binding affinity towards Rat-1 cells stably expressi... | - |
| HeLa | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 27779395 |
| Alpha-1A adrenergic receptor | Ki | = | 12590.0 | nM | 4.9 | Compound was tested for its binding affinity towards CHO cells expressing human ... | - |
| Sortase A | IC50 | = | 39600.0 | nM | 4.4 | Inhibition of Staphylococcus aureus SrtA using EDANS-Dabcyl as substrate by FRET... | 34516107 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15921415 | 10.1021/np049577a | SK-MEL-2 | 1 |
| 36170798 | 10.1016/j.ejmech.2022.114748 | P388 | 1 |
| 36170798 | 10.1016/j.ejmech.2022.114748 | L1210 | 1 |
| 36170798 | 10.1016/j.ejmech.2022.114748 | AGS | 1 |
| 34516107 | 10.1021/acs.jmedchem.1c00386 | Sortase A | 1 |
| 27779395 | 10.1021/acs.jnatprod.6b00710 | HeLa | 1 |
| 15921415 | 10.1021/np049577a | P388 | 1 |
| 15921415 | 10.1021/np049577a | HCT-15 | 1 |
| 15921415 | 10.1021/np049577a | XF498 | 1 |
| - | 10.1016/0960-894X(96)00376-9 | Alpha-1A adrenergic receptor | 1 |
| 15921415 | 10.1021/np049577a | SK-OV-3 | 1 |
| 15921415 | 10.1021/np049577a | A549 | 1 |
| 10785411 | 10.1021/np9903292 | NON-PROTEIN TARGET | 1 |
| 16154746 | 10.1016/j.bmcl.2005.08.021 | Staphylococcus aureus | 1 |
| 16154746 | 10.1016/j.bmcl.2005.08.021 | Sortase A | 1 |
| - | 10.1016/0960-894X(96)00376-9 | Adrenergic receptors; alpha-1 A & B | 1 |
| - | 10.1016/0960-894X(96)00376-9 | Alpha-1B adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine