Compound Detail
CHEMBL552648
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O=c1cc(-c2ccc(OCCOCCOCCOCCOCCOCCOCCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)cc2)oc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL552648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZPWIXPGNPXILE-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
810.9
MW (Da)
6.81
ALogP
13
HBA
0
HBD
143.5
PSA (Ų)
0.05
QED
3
Ro5 Violations
28
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.34 | 5.2867 | 4600.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 4400.0 | nM | 5.36 | Cytotoxicity against mouse RAW264.7 cells after 72 hrs by MTS assay | 22989363 |
| Leishmania donovani | IC50 | = | 4600.0 | nM | 5.34 | Antimicrobial activity against SSG-resistant Leishmania donovani 39 promastigote... | 22989363 |
| Leishmania donovani | IC50 | = | 5000.0 | nM | 5.3 | Antimicrobial activity against wild-type Leishmania donovani AG83 promastigote a... | 22989363 |
| Leishmania donovani | IC50 | = | 6000.0 | nM | 5.22 | Antimicrobial activity against pentamidine-resistant Leishmania donovani AG83Pen... | 22989363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22989363 | 10.1021/jm301172v | Leishmania donovani | 3 |
| 19725578 | 10.1021/jm900194w | ADMET | 2 |
| 19725578 | 10.1021/jm900194w | Multidrug resistance-associated protein 1 | 1 |
| 22989363 | 10.1021/jm301172v | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine