Compound Detail
CHEMBL74406
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CCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCOc3ccc4nc5c(cc4c3)Cn3c-5cc4c(c3=O)COC(=O)C4(O)CC)n(COC)c2)n(COC)c1
Basic Information
| ChEMBL ID | CHEMBL74406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVSHBSMUJLKADQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
781.8
MW (Da)
3.69
ALogP
14
HBA
4
HBD
206.3
PSA (Ų)
0.09
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 5.49 | 5.49 | 3250.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 4.78 | 4.78 | 16618.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 3250.0 | nM | 5.49 | Inhibitory concentration that reduced the viability of KB cell population by 50%... | 9003520 |
| DNA topoisomerase 1 | IC50 | = | 16618.0 | nM | 4.78 | Inhibit supercoil relaxation property of topoisomerase I. | 9003520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9003520 | 10.1021/jm9605804 | DNA topoisomerase 1 | 1 |
| 9003520 | 10.1021/jm9605804 | SK-OV-3 | 1 |
| 9003520 | 10.1021/jm9605804 | SK-VLB | 1 |
| 9003520 | 10.1021/jm9605804 | HT-29 | 1 |
| 9003520 | 10.1021/jm9605804 | KB | 1 |
Data from ChEMBL 36 via Core Engine