Compound Detail
CHEMBL4849493
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Basic Information
| ChEMBL ID | CHEMBL4849493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGMZDHPJQTUAHL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
264.3
MW (Da)
3.20
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 4.77 | 4.77 | 16840.0 | 1 |
| KB CHEMBL398 | IC50 | 4.58 | 4.58 | 26180.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 4.27 | 4.27 | 53660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 16840.0 | nM | 4.77 | Cytotoxicity against human HeLa cells | 33766765 |
| KB | IC50 | = | 26180.0 | nM | 4.58 | Cytotoxicity against human KB cells | 33766765 |
| DNA topoisomerase 1 | IC50 | = | 53660.0 | nM | 4.27 | Inhibition of DNA topoisomerase 1 (unknown origin) | 33766765 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33766765 | 10.1016/j.bmcl.2021.127976 | KB | 1 |
| 33766765 | 10.1016/j.bmcl.2021.127976 | HeLa | 1 |
| 33766765 | 10.1016/j.bmcl.2021.127976 | No relevant target | 1 |
| 33766765 | 10.1016/j.bmcl.2021.127976 | DNA topoisomerase 1 | 1 |
Data from ChEMBL 36 via Core Engine