Compound Detail
CHEMBL2260087
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COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNC34CC5CC(CC(C5)C3)C4)c(OC)c2)ccc1OC(=O)CNC12CC3CC(CC(C3)C1)C2
Basic Information
| ChEMBL ID | CHEMBL2260087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWNPJLWRAGJJQH-FCXRPNKRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
750.9
MW (Da)
6.89
ALogP
10
HBA
2
HBD
129.3
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 2-alpha CHEMBL1806 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| SK-MEL CHEMBL614914 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| BT-549 CHEMBL614072 | IC50 | 4.71 | 4.71 | 19400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 2-alpha | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of K... | - |
| SK-MEL | IC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against Homo sapiens (human) SK-MEL cells by neutral red staining | - |
| BT-549 | IC50 | = | 19400.0 | nM | 4.71 | Cytotoxicity against Homo sapiens (human) BT549 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