Compound Detail
CHEMBL386919
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CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCC(=O)ONc4cc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)NCCCN(C)C)n(COC)c6)n(COC)c5)n(COC)c4)ccc3nc2-1
Basic Information
| ChEMBL ID | CHEMBL386919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAXCOPGVVQUERM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
979.0
MW (Da)
3.43
ALogP
20
HBA
5
HBD
262.0
PSA (Ų)
0.04
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 4.92 | 4.92 | 11918.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 5500.0 | nM | 5.26 | Inhibitory concentration that reduced the viability of KB cell population by 50%... | 9003520 |
| DNA topoisomerase 1 | IC50 | = | 11918.0 | nM | 4.92 | 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