Compound Detail
CHEMBL267353
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O=c1cc(-c2ccc(OCCOCCOCCOCCOCCOc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3)cc2)oc2cc(O)cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL267353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUUNCAZZXOBCDQ-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
742.7
MW (Da)
5.58
ALogP
14
HBA
4
HBD
196.7
PSA (Ų)
0.08
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 5.75 | 5.174 | 1800.0 | 5 |
| Leishmania enriettii CHEMBL612792 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 1800.0 | nM | 5.75 | Antimicrobial activity against SSG-resistant Leishmania donovani 39 promastigote... | 22989363 |
| Leishmania donovani | IC50 | = | 2300.0 | nM | 5.64 | Antimicrobial activity against wild-type Leishmania donovani AG83 promastigote a... | 22989363 |
| Leishmania donovani | IC50 | = | 2600.0 | nM | 5.58 | Antimicrobial activity against pentamidine-resistant Leishmania donovani AG83Pen... | 22989363 |
| Leishmania donovani | IC50 | = | 30000.0 | nM | 4.52 | Cytotoxicity against wild-type Leishmania donovani LdAG83 by MTS assay | 17194831 |
| Leishmania donovani | IC50 | = | 42000.0 | nM | 4.38 | Cytotoxicity against SSG-resistant Leishmania donovani Ld39 by MTS assay | 17194831 |
| Leishmania enriettii | IC50 | = | 70000.0 | nM | 4.16 | Cytotoxicity against pentamidine-resistant Leishmania enriettii LePentR50 by MTS... | 17194831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22989363 | 10.1021/jm301172v | Leishmania donovani | 3 |
| 17194831 | 10.1128/aac.00998-06 | Leishmania donovani | 2 |
| 17154505 | 10.1021/jm060593+ | MDA-MB-435 | 1 |
| 17154505 | 10.1021/jm060593+ | P388/ADR | 1 |
| 17194831 | 10.1128/aac.00998-06 | Leishmania enriettii | 1 |
| 19725578 | 10.1021/jm900194w | Multidrug resistance-associated protein 1 | 1 |
| 22989363 | 10.1021/jm301172v | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine