Compound Detail
CHEMBL539148
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CCc1ccc2oc(-c3ccc(OCCOCCOCCOCCOCCOc4ccc(-c5cc(=O)c6cc(CC)ccc6o5)cc4)cc3)cc(=O)c2c1
Basic Information
| ChEMBL ID | CHEMBL539148 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTJRBVSAXFNEBR-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
734.8
MW (Da)
7.88
ALogP
10
HBA
0
HBD
115.8
PSA (Ų)
0.07
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 5.34 | 5.29 | 4600.0 | 3 |
| ADMET CHEMBL612558 | IC50 | 4.34 | 4.27 | 46100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 4600.0 | nM | 5.34 | Antimicrobial activity against SSG-resistant Leishmania donovani 39 promastigote... | 22989363 |
| Leishmania donovani | IC50 | = | 4700.0 | nM | 5.33 | Antimicrobial activity against wild-type Leishmania donovani AG83 promastigote a... | 22989363 |
| Leishmania donovani | IC50 | = | 6300.0 | nM | 5.2 | Antimicrobial activity against pentamidine-resistant Leishmania donovani AG83Pen... | 22989363 |
| ADMET | IC50 | = | 46100.0 | nM | 4.34 | Cytotoxicity against human 2008/MRP1 cells after 5 days by MTS assay | 19725578 |
| ADMET | IC50 | = | 62600.0 | nM | 4.2 | Cytotoxicity against human 2008/P 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