Compound Detail
CHEMBL46449
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL46449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MEQDVTFZLJSMPO-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
207.3
MW (Da)
3.45
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.59
Ki 1 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 4.59 | 4.59 | 25500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 2300.0 | nM | 5.64 | Binding affinity was performed using [3H]ketanserin as the radioligand and stabl... | 11931619 |
| SK-BR-3 | IC50 | = | 25500.0 | nM | 4.59 | Antiproliferative activity against human SKBR3 cells after 72 hrs | 18052116 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18052116 | 10.1021/jm701207m | DNA | 3 |
| 11931619 | 10.1021/jm010354g | 5-hydroxytryptamine receptor 2A | 1 |
| 18052116 | 10.1021/jm701207m | SK-BR-3 | 1 |
| 18052116 | 10.1021/jm701207m | Caspase-3 | 1 |
| 18052116 | 10.1021/jm701207m | Caspase-7 | 1 |
Data from ChEMBL 36 via Core Engine