Compound Detail
CHEMBL80796
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Basic Information
| ChEMBL ID | CHEMBL80796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXNZYYJLMQHRLA-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
452.7
MW (Da)
4.56
ALogP
4
HBA
4
HBD
48.1
PSA (Ų)
0.20
QED
0
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleic Acid CHEMBL345 | IC50 | 5.55 | 5.26 | 2800.0 | 2 |
| Calf thymus DNA CHEMBL612514 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.7 | 4.385 | 20000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleic Acid | IC50 | = | 2800.0 | nM | 5.55 | Ability to displace ethidium bromide from double stranded synthetic poly (dG-dC) | 1875339 |
| Calf thymus DNA | IC50 | = | 8000.0 | nM | 5.1 | Ability to displace ethidium bromide from calf thymus DNA | 1875339 |
| Nucleic Acid | IC50 | = | 10700.0 | nM | 4.97 | Ability to displace ethidium bromide from double stranded synthetic Poly (dA-dT) | 1875339 |
| HeLa | IC50 | = | 20000.0 | nM | 4.7 | Ability to inhibit 50% growth of HeLa cells | 1875339 |
| HeLa | IC50 | = | 85000.0 | nM | 4.07 | Ability to cause aggregation of purified HeLa cell DNA | 1875339 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1875339 | 10.1021/jm00112a016 | Nucleic Acid | 2 |
| 1875339 | 10.1021/jm00112a016 | HeLa | 2 |
| 1875339 | 10.1021/jm00112a016 | Calf thymus DNA | 1 |
Data from ChEMBL 36 via Core Engine