Compound Detail
CHEMBL4084827
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COc1ccccc1CNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCOCCCCOCCCN)C3=O
Basic Information
| ChEMBL ID | CHEMBL4084827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZCWFXMCNAKZMP-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
630.7
MW (Da)
3.77
ALogP
9
HBA
2
HBD
140.5
PSA (Ų)
0.15
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 2-alpha CHEMBL1806 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 2-alpha | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of human topoisomerase-2alpha-mediated relaxation of supercoiled pBR3... | 28157593 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28157593 | 10.1016/j.ejmech.2017.01.025 | Unchecked | 3 |
| 28157593 | 10.1016/j.ejmech.2017.01.025 | SF-295 | 1 |
| 28157593 | 10.1016/j.ejmech.2017.01.025 | MDA-MB-468 | 1 |
| 28157593 | 10.1016/j.ejmech.2017.01.025 | COLO 205 | 1 |
| 28157593 | 10.1016/j.ejmech.2017.01.025 | HCC 2998 | 1 |
| 28157593 | 10.1016/j.ejmech.2017.01.025 | HCT-116 | 1 |
| 28157593 | 10.1016/j.ejmech.2017.01.025 | HCT-15 | 1 |
| 28157593 | 10.1016/j.ejmech.2017.01.025 | HT-29 | 1 |
| 28157593 | 10.1016/j.ejmech.2017.01.025 | KM12 | 1 |
| 28157593 | 10.1016/j.ejmech.2017.01.025 | SW-620 | 1 |
| 28157593 | 10.1016/j.ejmech.2017.01.025 | SF-268 | 1 |
| 28157593 | 10.1016/j.ejmech.2017.01.025 | SK-MEL-28 | 1 |
| 28157593 | 10.1016/j.ejmech.2017.01.025 | SF-539 | 1 |
| 28157593 | 10.1016/j.ejmech.2017.01.025 | SNB-19 | 1 |
| 28157593 | 10.1016/j.ejmech.2017.01.025 | SNB-75 | 1 |
| 28157593 | 10.1016/j.ejmech.2017.01.025 | U-251 | 1 |
| 28157593 | 10.1016/j.ejmech.2017.01.025 | LOX IMVI | 1 |
| 28157593 | 10.1016/j.ejmech.2017.01.025 | Malme-3M | 1 |
| 28157593 | 10.1016/j.ejmech.2017.01.025 | M14 | 1 |
| 28157593 | 10.1016/j.ejmech.2017.01.025 | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine