Compound Detail
CHEMBL2260080
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CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNc3nnc(C)s3)c(OCC)c2)ccc1OC(=O)CNc1nnc(C)s1
Basic Information
| ChEMBL ID | CHEMBL2260080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXPLBKPAPDBDJQ-MKICQXMISA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
706.8
MW (Da)
5.09
ALogP
16
HBA
2
HBD
180.8
PSA (Ų)
0.06
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 2-alpha CHEMBL1806 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.94 | 4.94 | 11500.0 | 1 |
| KB CHEMBL398 | IC50 | 4.94 | 4.94 | 11500.0 | 1 |
| BT-549 CHEMBL614072 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| SK-MEL CHEMBL614914 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
| LLC-PK1 CHEMBL614577 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.8 | 4.8 | 15800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 2-alpha | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of K... | - |
| Vero | IC50 | = | 11500.0 | nM | 4.94 | Cytotoxicity against Chlorocebus aethiops (African green monkey) Vero cells by n... | - |
| KB | IC50 | = | 11500.0 | nM | 4.94 | Cytotoxicity against Homo sapiens (human) KB cells by neutral red staining | - |
| BT-549 | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against Homo sapiens (human) BT549 cells by neutral red staining | - |
| SK-MEL | IC50 | = | 12500.0 | nM | 4.9 | Cytotoxicity against Homo sapiens (human) SK-MEL cells by neutral red staining | - |
| LLC-PK1 | IC50 | = | 13000.0 | nM | 4.89 | Cytotoxicity against Sus scrofa (pig) LLC-PK1 cells by neutral red staining | - |
| SK-OV-3 | IC50 | = | 15800.0 | nM | 4.8 | Cytotoxicity against Homo sapiens (human) SKOV3 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