Compound Detail
CHEMBL3350559
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CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3ccccc3c3c4c(c5c6ccccc6n(C)c5c32)C(=O)N(C)C4=O)O[C@@H]1CO
Basic Information
| ChEMBL ID | CHEMBL3350559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBKVJAIHVJXFJP-LVKSHERESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
529.5
MW (Da)
2.29
ALogP
9
HBA
3
HBD
126.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B16 CHEMBL381 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B16 | IC50 | = | 8000.0 | nM | 5.1 | Antiproliferative activity measured against murine B16 melanoma cells | 9572888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9572888 | 10.1021/jm970843+ | Bacillus cereus | 2 |
| 9572888 | 10.1021/jm970843+ | CEM-SS | 2 |
| 9572888 | 10.1021/jm970843+ | B16 | 1 |
| 9572888 | 10.1021/jm970843+ | P388 | 1 |
| 9572888 | 10.1021/jm970843+ | DNA topoisomerase 1 | 1 |
| 9572888 | 10.1021/jm970843+ | Streptomyces chartreusis | 1 |
Data from ChEMBL 36 via Core Engine