Compound Detail
CHEMBL73002
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CCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NOC(=O)COc4ccc5nc6c(cc5c4)Cn4c-6cc5c(c4=O)COC(=O)C5(O)CC)cn3COC)cn2COC)cn1COC
Basic Information
| ChEMBL ID | CHEMBL73002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWIKPKGMWWHQJE-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
922.9
MW (Da)
3.93
ALogP
20
HBA
4
HBD
256.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 6.24 | 6.24 | 571.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 5.41 | 5.41 | 3882.0 | 1 |
| SK-VLB CHEMBL614927 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 571.0 | nM | 6.24 | Inhibitory concentration that reduced the viability of KB cell population by 50%... | 9003520 |
| SK-OV-3 | IC50 | = | 3000.0 | nM | 5.52 | Inhibitory concentration the viability of SKOV 3 cell population by 50%. | 9003520 |
| DNA topoisomerase 1 | IC50 | = | 3882.0 | nM | 5.41 | Inhibit supercoil relaxation property of topoisomerase I. | 9003520 |
| SK-VLB | IC50 | = | 5800.0 | nM | 5.24 | Inhibitory concentration that reduced the viability of SKVLB cell population by ... | 9003520 |
| HT-29 | IC50 | = | 6100.0 | nM | 5.21 | 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