Compound Detail
CHEMBL498447
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Basic Information
| ChEMBL ID | CHEMBL498447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWFODWRULOUYLO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
3.49
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.88
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against human HCT116 cells after 72 hrs | 19530698 |
| MDA-MB-231 | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs | 19530698 |
| K562 | IC50 | = | 3100.0 | nM | 5.51 | Cytotoxicity against human K562 cells after 72 hrs | 19530698 |
| NON-PROTEIN TARGET | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against human H1299 cells after 72 hrs | 19530698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19530698 | 10.1021/jm900321u | HCT-116 | 1 |
| 19530698 | 10.1021/jm900321u | K562 | 1 |
| 19530698 | 10.1021/jm900321u | NON-PROTEIN TARGET | 1 |
| 19530698 | 10.1021/jm900321u | MDA-MB-231 | 1 |
| 19530698 | 10.1021/jm900321u | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine