Compound Detail
CHEMBL5094564
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Basic Information
| ChEMBL ID | CHEMBL5094564 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNPJOGPQEBUNPJ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
376.5
MW (Da)
5.32
ALogP
4
HBA
2
HBD
59.6
PSA (Ų)
0.61
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.32 | 4.32 | 48130.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 4.07 | 4.07 | 85560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 48130.0 | nM | 4.32 | Inhibition of human recombinant COX-2 using arachidonic acid as substrate preinc... | 34537445 |
| DNA topoisomerase 1 | IC50 | = | 85560.0 | nM | 4.07 | 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