Compound Detail
CHEMBL311855
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CCCC(=O)Nc1cn(COC)c(C(=O)Nc2cn(COC)c(C(=O)NCCOc3ccc4nc5c(cc4c3)Cn3c-5cc4c(c3=O)COC(=O)C4(O)CC)n2)n1
Basic Information
| ChEMBL ID | CHEMBL311855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXJWWYWMMPKWNK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
783.8
MW (Da)
2.48
ALogP
16
HBA
4
HBD
232.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 5.62 | 5.62 | 2417.0 | 1 |
| KB CHEMBL398 | IC50 | 5.51 | 5.51 | 3080.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA topoisomerase 1 | IC50 | = | 2417.0 | nM | 5.62 | Inhibit supercoil relaxation property of topoisomerase I. | 9003520 |
| KB | IC50 | = | 3080.0 | nM | 5.51 | Inhibitory concentration that reduced the viability of KB cell population by 50%... | 9003520 |
| SK-OV-3 | IC50 | = | 3200.0 | nM | 5.5 | Inhibitory concentration the viability of SKOV 3 cell population by 50%. | 9003520 |
| HT-29 | IC50 | = | 6000.0 | nM | 5.22 | Inhibitory concentration that reduced the viability of HT 29 cell population by ... | 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