Compound Detail
CHEMBL332728
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CC(=O)OCC1OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL332728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APBWYWHXIZTNSS-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
669.6
MW (Da)
3.91
ALogP
12
HBA
1
HBD
172.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B16 CHEMBL381 | IC50 | 5.6 | 4.61 | 2500.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B16 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of murine B16 Melanoma cell proliferation | 9341921 |
| B16 | IC50 | = | 75000.0 | nM | 4.12 | Inhibition of murine B16 Melanoma cell proliferation | 9341921 |
| B16 | IC50 | = | 78000.0 | nM | 4.11 | Inhibition of murine B16 Melanoma cell proliferation | 9341921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9341921 | 10.1021/jm9702084 | P388 | 4 |
| 9341921 | 10.1021/jm9702084 | Bacillus cereus | 4 |
| 9341921 | 10.1021/jm9702084 | DNA topoisomerase 1 | 4 |
| 9341921 | 10.1021/jm9702084 | DNA topoisomerase II | 4 |
| 9341921 | 10.1021/jm9702084 | B16 | 3 |
| 9341921 | 10.1021/jm9702084 | Protein kinase C alpha type | 2 |
Data from ChEMBL 36 via Core Engine