Compound Detail
CHEMBL539149
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CCc1ccc2oc(-c3ccc(OCCOCCOCCOCCOCCOCCOc4ccc(-c5cc(=O)c6cc(CC)ccc6o5)cc4)cc3)cc(=O)c2c1
Basic Information
| ChEMBL ID | CHEMBL539149 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKAWEPRIKSQVQJ-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
778.9
MW (Da)
7.90
ALogP
11
HBA
0
HBD
125.0
PSA (Ų)
0.06
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 5.6 | 5.53 | 2500.0 | 3 |
| RAW264.7 CHEMBL612557 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.12 | 4.12 | 76200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 2500.0 | nM | 5.6 | Antimicrobial activity against SSG-resistant Leishmania donovani 39 promastigote... | 22989363 |
| Leishmania donovani | IC50 | = | 3100.0 | nM | 5.51 | Antimicrobial activity against wild-type Leishmania donovani AG83 promastigote a... | 22989363 |
| Leishmania donovani | IC50 | = | 3300.0 | nM | 5.48 | Antimicrobial activity against pentamidine-resistant Leishmania donovani AG83Pen... | 22989363 |
| RAW264.7 | IC50 | = | 5500.0 | nM | 5.26 | Cytotoxicity against mouse RAW264.7 cells after 72 hrs by MTS assay | 22989363 |
| ADMET | IC50 | = | 76200.0 | nM | 4.12 | Cytotoxicity against human 2008/MRP1 cells after 5 days by MTS assay | 19725578 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19725578 | 10.1021/jm900194w | ADMET | 4 |
| 22989363 | 10.1021/jm301172v | Leishmania donovani | 3 |
| 19725578 | 10.1021/jm900194w | Multidrug resistance-associated protein 1 | 2 |
| 22989363 | 10.1021/jm301172v | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine