Compound Detail
CHEMBL558751
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Cc1c(-c2ccc(OCCOCCOCCOCCOCCOCCOc3ccc(-c4oc5ccccc5c(=O)c4C)cc3)cc2)oc2ccccc2c1=O
Basic Information
| ChEMBL ID | CHEMBL558751 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOVGZYIZWMXXNA-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
750.8
MW (Da)
7.39
ALogP
11
HBA
0
HBD
125.0
PSA (Ų)
0.06
QED
3
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 5.72 | 5.6233 | 1900.0 | 3 |
| RAW264.7 CHEMBL612557 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 1900.0 | nM | 5.72 | Antimicrobial activity against wild-type Leishmania donovani AG83 promastigote a... | 22989363 |
| RAW264.7 | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against mouse RAW264.7 cells after 72 hrs by MTS assay | 22989363 |
| Leishmania donovani | IC50 | = | 2500.0 | nM | 5.6 | Antimicrobial activity against pentamidine-resistant Leishmania donovani AG83Pen... | 22989363 |
| Leishmania donovani | IC50 | = | 2800.0 | nM | 5.55 | Antimicrobial activity against SSG-resistant Leishmania donovani 39 promastigote... | 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