Compound Detail
CHEMBL414022
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Basic Information
| ChEMBL ID | CHEMBL414022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMOGCMAVQDCNND-UHFFFAOYSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
4.29
ALogP
3
HBA
0
HBD
34.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.77
IC50 3 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388 CHEMBL389 | IC50 | 5.01 | 4.8833 | 9700.0 | 3 |
| DNA topoisomerase II CHEMBL2094255 | EC50 | 4.77 | 4.77 | 17000.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 9700.0 | nM | 5.01 | In vitro cytotoxicity was determined by quantitating P388 murine leukemia cells ... | - |
| P388 | IC50 | = | 15000.0 | nM | 4.82 | In vitro cytotoxicity was evaluated following 1 hour transient exposure of P388 ... | - |
| P388 | IC50 | = | 15000.0 | nM | 4.82 | In vitro cytotoxicity against P388 mouse leukemia cells | - |
| DNA topoisomerase II | EC50 | = | 17000.0 | nM | 4.77 | Tested for inhibition of topoisomerase II isolated from HeLa cells by DNA-cleava... | 8410993 |
| DNA topoisomerase II | EC50 | = | 17000.0 | nM | 4.77 | Compound was tested for topoisomerase II inhibition in purified HeLa cells by SD... | - |
| DNA topoisomerase II | EC50 | = | 17000.0 | nM | 4.77 | Inhibitory activity against HeLa cell Topoisomerase II | - |
| DNA topoisomerase II | EC50 | = | 17000.0 | nM | 4.77 | Inhibitory activity in a cell-free assay of DNA cleavage mediated by purified He... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00044-T | Mus musculus | 2 |
| - | 10.1016/0960-894X(95)00160-U | Mus musculus | 2 |
| 8410993 | 10.1021/jm00071a010 | DNA topoisomerase II | 1 |
| - | 10.1016/0960-894X(95)00044-T | DNA topoisomerase II | 1 |
| - | 10.1016/0960-894X(95)00044-T | P388 | 1 |
| - | 10.1016/0960-894X(95)00044-T | DNA topoisomerase 2-beta | 1 |
| - | 10.1016/0960-894X(95)00160-U | DNA topoisomerase II | 1 |
| - | 10.1016/0960-894X(95)00160-U | P388 | 1 |
| - | 10.1016/0960-894X(95)00043-S | DNA topoisomerase II | 1 |
| - | 10.1016/0960-894X(95)00043-S | P388 | 1 |
Data from ChEMBL 36 via Core Engine