Compound Detail
CHEMBL5204542
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Basic Information
| ChEMBL ID | CHEMBL5204542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXCCSDHCAAWFKG-KZUJFRSNSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
3.68
ALogP
5
HBA
2
HBD
66.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase tousled-like 2 CHEMBL5404 | IC50 | 7.73 | 7.73 | 18.6 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase tousled-like 2 | IC50 | = | 18.65 | nM | 7.73 | Binding affinity to full length FLAG/HA/Strep-tagged TLK2 (388 to 772 residues) ... | 34662748 |
| MDA-MB-231 | IC50 | = | 250.0 | nM | 6.6 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 34662748 |
| A549 | IC50 | = | 260.0 | nM | 6.58 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | 34662748 |
| HCT-116 | IC50 | = | 370.0 | nM | 6.43 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 34662748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34662748 | 10.1016/j.ejmech.2021.113904 | MDA-MB-231 | 14 |
| 34662748 | 10.1016/j.ejmech.2021.113904 | Serine/threonine-protein kinase tousled-like 2 | 2 |
| 34662748 | 10.1016/j.ejmech.2021.113904 | Histone chaperone ASF1A | 1 |
| 34662748 | 10.1016/j.ejmech.2021.113904 | A549 | 1 |
| 34662748 | 10.1016/j.ejmech.2021.113904 | HCT-116 | 1 |
| 34662748 | 10.1016/j.ejmech.2021.113904 | IMR-90 | 1 |
| 34662748 | 10.1016/j.ejmech.2021.113904 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine