Compound Detail
CHEMBL3350565
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CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)OC4=O)O[C@@H]1CO
Basic Information
| ChEMBL ID | CHEMBL3350565 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQKBDCBVOSOPEA-XTRZKMQQSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
2.37
ALogP
9
HBA
4
HBD
143.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.2
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 6360.0 | nM | 5.2 | In vitro inhibitory concentration against murine P388 leukemia cell proliferatio... | 10346933 |
| P388 | IC50 | = | 6360.0 | nM | 5.2 | Antiproliferative activity measured against P388 Leukemia cells | 9572888 |
| B16 | IC50 | = | 17500.0 | nM | 4.76 | Antiproliferative activity measured against murine B16 melanoma cells | 9572888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10346933 | 10.1021/jm980702n | P388 | 2 |
| 10346933 | 10.1021/jm980702n | CEM-SS | 2 |
| 9572888 | 10.1021/jm970843+ | CEM-SS | 2 |
| 10346933 | 10.1021/jm980702n | P388CPT5 | 1 |
| 10346933 | 10.1021/jm980702n | Bacillus cereus | 1 |
| 10346933 | 10.1021/jm980702n | DNA topoisomerase 1 | 1 |
| 9572888 | 10.1021/jm970843+ | B16 | 1 |
| 9572888 | 10.1021/jm970843+ | P388 | 1 |
| 9572888 | 10.1021/jm970843+ | P388CPT5 | 1 |
| 9572888 | 10.1021/jm970843+ | Bacillus cereus | 1 |
| 9572888 | 10.1021/jm970843+ | DNA topoisomerase 1 | 1 |
| 9572888 | 10.1021/jm970843+ | Streptomyces chartreusis | 1 |
Data from ChEMBL 36 via Core Engine