Compound Detail
CHEMBL540456
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CC(=O)C[C@H]1O[C@@H](Oc2c(-c3ccc(OC(C)=O)cc3)oc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL540456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASLFDLAUZYNCOH-BWEQVBEUSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
726.6
MW (Da)
3.11
ALogP
17
HBA
0
HBD
223.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania braziliensis CHEMBL612878 | IC50 | 5.06 | 5.06 | 8720.0 | 1 |
| Leishmania peruviana CHEMBL613215 | IC50 | 4.98 | 4.98 | 10530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania braziliensis | IC50 | = | 8720.0 | nM | 5.06 | Antileishmanial activity against extracellular Leishmania braziliensis promastig... | 19489596 |
| Leishmania peruviana | IC50 | = | 10530.0 | nM | 4.98 | Antileishmanial activity against extracellular Leishmania peruviana promastigote... | 19489596 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19489596 | 10.1021/np8008122 | Leishmania braziliensis | 14 |
| 19489596 | 10.1021/np8008122 | Leishmania peruviana | 11 |
| 19489596 | 10.1021/np8008122 | J774.2 | 3 |
Data from ChEMBL 36 via Core Engine