Compound Detail
CHEMBL498108
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 | CHEMBL498108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFIIFMOGHOMGJN-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
302.3
MW (Da)
3.19
ALogP
5
HBA
2
HBD
68.2
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| K562 CHEMBL385 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 8.0 | nM | 8.1 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs | 19530698 |
| NON-PROTEIN TARGET | IC50 | = | 25.0 | nM | 7.6 | Cytotoxicity against human H1299 cells after 72 hrs | 19530698 |
| HCT-116 | IC50 | = | 34.0 | nM | 7.47 | Cytotoxicity against human HCT116 cells after 72 hrs | 19530698 |
| K562 | IC50 | = | 52.0 | nM | 7.28 | Cytotoxicity against human K562 cells after 72 hrs | 19530698 |
| Unchecked | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of tubulin polymerization assessed as blockade of microtubule assembl... | 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