Compound Detail
CHEMBL2260073
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCN(CC)CCNCC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNCCN(CC)CC)c(OC)c2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL2260073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGGKKHBCUKNJHM-JOBJLJCHSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
680.8
MW (Da)
3.63
ALogP
12
HBA
2
HBD
135.7
PSA (Ų)
0.06
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 2-alpha CHEMBL1806 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| SK-MEL CHEMBL614914 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.81 | 4.81 | 15500.0 | 1 |
| BT-549 CHEMBL614072 | IC50 | 4.79 | 4.79 | 16300.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.71 | 4.71 | 19500.0 | 1 |
| KB CHEMBL398 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 2-alpha | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of K... | - |
| SK-MEL | IC50 | = | 8500.0 | nM | 5.07 | Cytotoxicity against Homo sapiens (human) SK-MEL cells by neutral red staining | - |
| SK-OV-3 | IC50 | = | 15500.0 | nM | 4.81 | Cytotoxicity against Homo sapiens (human) SKOV3 cells by neutral red staining | - |
| BT-549 | IC50 | = | 16300.0 | nM | 4.79 | Cytotoxicity against Homo sapiens (human) BT549 cells by neutral red staining | - |
| Vero | IC50 | = | 19500.0 | nM | 4.71 | Cytotoxicity against Chlorocebus aethiops (African green monkey) Vero cells by n... | - |
| KB | IC50 | = | 24000.0 | nM | 4.62 | Cytotoxicity against Homo sapiens (human) KB 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