Compound Detail
CHEMBL2172402
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O=c1cc(-c2ccc(OCCOCCN(CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)Cc3ccccn3)cc2)oc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL2172402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXMREZUTBWAXMZ-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
724.8
MW (Da)
7.62
ALogP
10
HBA
0
HBD
113.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 5.39 | 5.3567 | 4100.0 | 3 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| L929 CHEMBL612267 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| MDR CHEMBL614125 | IC50 | 4.53 | 4.53 | 29700.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.28 | 4.28 | 53000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 4100.0 | nM | 5.39 | Antimicrobial activity against SSG-resistant Leishmania donovani 39 amastigote i... | 22989363 |
| Leishmania donovani | IC50 | = | 4200.0 | nM | 5.38 | 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 |
| L929 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against mouse L929 cells after 72 hrs | 22320402 |
| NON-PROTEIN TARGET | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human LCC-6 cells after 72 hrs | 22320402 |
| MDR | IC50 | = | 29700.0 | nM | 4.53 | Cytotoxicity against human MDA435/LCC6MDR cells expressing MDR after 72 hrs | 22320402 |
| RAW264.7 | IC50 | = | 53000.0 | nM | 4.28 | Cytotoxicity against mouse RAW264.7 cells after 72 hrs by MTS assay | 22989363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22989363 | 10.1021/jm301172v | Leishmania donovani | 4 |
| 22989363 | 10.1021/jm301172v | ADMET | 2 |
| 22320402 | 10.1021/jm201121b | Unchecked | 2 |
| 22989363 | 10.1021/jm301172v | RAW264.7 | 1 |
| 22320402 | 10.1021/jm201121b | MDR | 1 |
| 22320402 | 10.1021/jm201121b | L929 | 1 |
| 22320402 | 10.1021/jm201121b | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine