Compound Detail
CHEMBL1224780
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Basic Information
| ChEMBL ID | CHEMBL1224780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPSYHOGGCWTVBD-KGMKFKQSSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
3.98
ALogP
6
HBA
0
HBD
57.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.42
IC50 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | EC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | EC50 | = | 3800.0 | nM | 5.42 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by SRB assay | 20728364 |
| Unchecked | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of NF-kappaB activation in human K562 cells | 20728364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20728364 | 10.1016/j.bmc.2010.07.063 | Unchecked | 1 |
| 20728364 | 10.1016/j.bmc.2010.07.063 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine