Compound Detail
CHEMBL228680
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Basic Information
| ChEMBL ID | CHEMBL228680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCVHYULDFSDWGG-ODLFYWEKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
294.4
MW (Da)
3.90
ALogP
3
HBA
1
HBD
46.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 34.0 | nM | 7.47 | Antiproliferative activity against human MDA-MB-231 cells after 4 days | 17533132 |
| MCF7 | IC50 | = | 220.0 | nM | 6.66 | Antiproliferative activity against human MCF7 cells after 5 days | 17533132 |
| Unchecked | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of temperature-induced tubulin polymerization of calf brain | 17533132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17533132 | 10.1016/j.bmc.2007.05.030 | MDA-MB-231 | 1 |
| 17533132 | 10.1016/j.bmc.2007.05.030 | MCF7 | 1 |
| 17533132 | 10.1016/j.bmc.2007.05.030 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine