Compound Detail
CHEMBL264380
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O=c1cc(-c2ccc(OCCOCCOCCOCCOCCOCCOc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3)cc2)oc2cc(O)cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL264380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKRZBHTWGZWVKP-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
786.8
MW (Da)
5.60
ALogP
15
HBA
4
HBD
205.9
PSA (Ų)
0.06
QED
3
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 5.85 | 5.1575 | 1400.0 | 4 |
| Leishmania enriettii CHEMBL612792 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 1400.0 | nM | 5.85 | Antimicrobial activity against SSG-resistant Leishmania donovani 39 promastigote... | 22989363 |
| Leishmania donovani | IC50 | = | 11000.0 | nM | 4.96 | Cytotoxicity against wild-type Leishmania donovani LdAG83 by MTS assay | 17194831 |
| Leishmania donovani | IC50 | = | 11800.0 | nM | 4.93 | Antimicrobial activity against pentamidine-resistant Leishmania donovani AG83Pen... | 22989363 |
| Leishmania donovani | IC50 | = | 13000.0 | nM | 4.89 | Cytotoxicity against SSG-resistant Leishmania donovani Ld39 by MTS assay | 17194831 |
| Leishmania enriettii | IC50 | = | 40000.0 | nM | 4.4 | 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