Compound Detail
CHEMBL583073
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COc1ccccc1CNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCNCc1ccccc1OC)C3=O
Basic Information
| ChEMBL ID | CHEMBL583073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZNYTHOXJDQFEC-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
620.7
MW (Da)
4.41
ALogP
8
HBA
2
HBD
117.3
PSA (Ų)
0.16
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.7
EC50 1 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calf thymus DNA CHEMBL612514 | EC50 | 6.91 | 6.91 | 122.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| DNA topoisomerase 2-alpha CHEMBL1806 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calf thymus DNA | EC50 | = | 122.0 | nM | 6.91 | Displacement of ethidium bromide from calf thymus DNA by fluorescence assay | 19954251 |
| SK-BR-3 | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against human SKBR3 cells after 72 hrs by MTT assay | 19954251 |
| CCRF-CEM | IC50 | = | 400.0 | nM | 6.4 | Cytotoxicity against human CCRF-CEM cells after 72 hrs by MTT assay | 19954251 |
| HL-60 | IC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against human HL60 cells after 24 hrs by MTT assay | 19954251 |
| SH-SY5Y | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human SH-SY5Y after 72 hrs by trypan blue exclusion assay | 19954251 |
| DNA topoisomerase 2-alpha | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of human topoisomerase-2alpha-mediated relaxation of supercoiled pBR3... | 28157593 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19954251 | 10.1021/jm901131m | SH-SY5Y | 8 |
| 19954251 | 10.1021/jm901131m | HL-60 | 5 |
| 28157593 | 10.1016/j.ejmech.2017.01.025 | Unchecked | 3 |
| 19954251 | 10.1021/jm901131m | Calf thymus DNA | 2 |
| 19954251 | 10.1021/jm901131m | DNA topoisomerase 2-alpha | 2 |
| 19954251 | 10.1021/jm901131m | SK-BR-3 | 1 |
| 19954251 | 10.1021/jm901131m | CCRF-CEM | 1 |
| 28157593 | 10.1016/j.ejmech.2017.01.025 | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine