Compound Detail
CHEMBL1087538
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O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)C1[C@H](O)C=C4S[C@@H](C[C@@]43[C@H]1O)N2
Basic Information
| ChEMBL ID | CHEMBL1087538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNHXEXDFGYAQJK-KKNACZRDSA-O |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
-0.12
ALogP
5
HBA
4
HBD
88.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 2500.0 | nM | 5.6 | Cytotoxicity against human K562 cells assessed as viable cells after 72 hrs by M... | 20055495 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20055495 | 10.1021/np9005629 | K562 | 1 |
| 20055495 | 10.1021/np9005629 | Salmonella enterica | 1 |
| 20055495 | 10.1021/np9005629 | Proteus vulgaris | 1 |
| 20055495 | 10.1021/np9005629 | Escherichia coli | 1 |
| 20055495 | 10.1021/np9005629 | Staphylococcus aureus | 1 |
| 20055495 | 10.1021/np9005629 | Micrococcus luteus | 1 |
| 20055495 | 10.1021/np9005629 | Bacillus subtilis | 1 |
| 20055495 | 10.1021/np9005629 | Sortase A | 1 |
Data from ChEMBL 36 via Core Engine