Compound Detail
CHEMBL2260075
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COc1ccc2nc(NCCC(=O)Oc3ccc(/C=C/C(=O)CC(=O)/C=C/c4ccc(OC(=O)CCNc5nc6ccc(OC)cc6s5)c(OC)c4)cc3OC)sc2c1
Basic Information
| ChEMBL ID | CHEMBL2260075 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTLAZNNEIXEKKD-NXZHAISVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
837.0
MW (Da)
8.01
ALogP
16
HBA
2
HBD
173.5
PSA (Ų)
0.03
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 2-alpha CHEMBL1806 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| BT-549 CHEMBL614072 | IC50 | 4.62 | 4.62 | 23750.0 | 1 |
| SK-MEL CHEMBL614914 | IC50 | 4.62 | 4.62 | 23800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 2-alpha | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of K... | - |
| BT-549 | IC50 | = | 23750.0 | nM | 4.62 | Cytotoxicity against Homo sapiens (human) BT549 cells by neutral red staining | - |
| SK-MEL | IC50 | = | 23800.0 | nM | 4.62 | Cytotoxicity against Homo sapiens (human) SK-MEL cells by neutral red staining | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-011-9587-3 | DNA topoisomerase 1 | 2 |
| - | 10.1007/s00044-011-9587-3 | DNA topoisomerase 2-alpha | 1 |
| - | 10.1007/s00044-011-9587-3 | LLC-PK1 | 1 |
| - | 10.1007/s00044-011-9587-3 | Vero | 1 |
| - | 10.1007/s00044-011-9587-3 | SK-OV-3 | 1 |
| - | 10.1007/s00044-011-9587-3 | BT-549 | 1 |
| - | 10.1007/s00044-011-9587-3 | KB | 1 |
| - | 10.1007/s00044-011-9587-3 | SK-MEL | 1 |
Data from ChEMBL 36 via Core Engine