Compound Detail
CHEMBL5081898
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Basic Information
| ChEMBL ID | CHEMBL5081898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMRZMKVQRBRGBG-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
367.8
MW (Da)
5.05
ALogP
4
HBA
2
HBD
63.2
PSA (Ų)
0.66
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 4.21 | 4.21 | 61200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 1 | IC50 | = | 61200.0 | nM | 4.21 | Inhibition of human topoisomerase I using DNA pBR322 as substrate assessed as DN... | 34537445 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34537445 | 10.1016/j.ejmech.2021.113817 | U-87 MG | 1 |
| 34537445 | 10.1016/j.ejmech.2021.113817 | U-251 | 1 |
| 34537445 | 10.1016/j.ejmech.2021.113817 | C6 | 1 |
| 34537445 | 10.1016/j.ejmech.2021.113817 | Prostaglandin G/H synthase 2 | 1 |
| 34537445 | 10.1016/j.ejmech.2021.113817 | DNA topoisomerase 1 | 1 |
Data from ChEMBL 36 via Core Engine