Compound Detail
CHEMBL2172532
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O=c1cc(-c2ccc(OCCOCCOCCOCCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)cc2)oc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL2172532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFTBSMOIPSNVRM-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
678.7
MW (Da)
6.76
ALogP
10
HBA
0
HBD
115.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 5.28 | 5.1233 | 5300.0 | 3 |
| RAW264.7 CHEMBL612557 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 5300.0 | nM | 5.28 | Antimicrobial activity against wild-type Leishmania donovani AG83 promastigote a... | 22989363 |
| Leishmania donovani | IC50 | = | 7800.0 | nM | 5.11 | Antimicrobial activity against SSG-resistant Leishmania donovani 39 promastigote... | 22989363 |
| RAW264.7 | IC50 | = | 8900.0 | nM | 5.05 | Cytotoxicity against mouse RAW264.7 cells after 72 hrs by MTS assay | 22989363 |
| Leishmania donovani | IC50 | = | 10400.0 | nM | 4.98 | Antimicrobial activity against pentamidine-resistant Leishmania donovani AG83Pen... | 22989363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22989363 | 10.1021/jm301172v | Leishmania donovani | 3 |
| 22989363 | 10.1021/jm301172v | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine