Compound Detail
CHEMBL72353
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CCOC(=O)c1cc(NC(=O)c2cc(NOC(=O)COc3ccc4nc5c(cc4c3)Cn3c-5cc4c(c3=O)COC(=O)C4(O)CC)cn2COC)cn1COC
Basic Information
| ChEMBL ID | CHEMBL72353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUZGQRHETITHDY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
770.8
MW (Da)
3.27
ALogP
17
HBA
3
HBD
212.7
PSA (Ų)
0.08
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 5.37 | 5.37 | 4290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 93.0 | nM | 7.03 | Inhibitory concentration that reduced the viability of KB cell population by 50%... | 9003520 |
| SK-OV-3 | IC50 | = | 1800.0 | nM | 5.75 | Inhibitory concentration the viability of SKOV 3 cell population by 50%. | 9003520 |
| DNA topoisomerase 1 | IC50 | = | 4290.0 | nM | 5.37 | 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