Compound Detail
CHEMBL5435800
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Basic Information
| ChEMBL ID | CHEMBL5435800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSNSSGQQNRIEQZ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
3.32
ALogP
8
HBA
2
HBD
82.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.68
Kd 1 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.68 | 6.68 | 211.0 | 1 |
| quadruplex DNA CHEMBL3832742 | Kd | 6.58 | 6.58 | 265.0 | 1 |
| Fibroblast CHEMBL613838 | IC50 | 6.58 | 6.58 | 264.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 211.0 | nM | 6.68 | Antitumor activity against KPC mouse pancreatic cancer organoid expressing lenti... | 36645982 |
| Fibroblast | IC50 | = | 264.0 | nM | 6.58 | Cytotoxicity against wildtype C57BL/6J mouse cancer activated fibroblast cells a... | 36645982 |
| quadruplex DNA | Kd | = | 265.0 | nM | 6.58 | Binding affinity to 5'-Cy5-labelled parallel c-MYC Pu24T G4 DNA (unknown origin)... | 36645982 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36645982 | 10.1016/j.ejmech.2023.115103 | quadruplex DNA | 15 |
| 36645982 | 10.1016/j.ejmech.2023.115103 | dsDNA | 1 |
| 36645982 | 10.1016/j.ejmech.2023.115103 | Unchecked | 1 |
| 36645982 | 10.1016/j.ejmech.2023.115103 | Fibroblast | 1 |
Data from ChEMBL 36 via Core Engine