Compound Detail
CHEMBL2172396
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O=c1cc(-c2ccc(OCCOCCN(CCO)CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)cc2)oc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL2172396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUWYOVCGBQZGEQ-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
677.8
MW (Da)
6.02
ALogP
10
HBA
1
HBD
120.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 5.5 | 5.32 | 3200.0 | 2 |
| RAW264.7 CHEMBL612557 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
| L929 CHEMBL612267 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.97 | 4.97 | 10700.0 | 1 |
| MDR CHEMBL614125 | IC50 | 4.83 | 4.83 | 14800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 3200.0 | nM | 5.5 | Antimicrobial activity against wild-type Leishmania donovani AG83 promastigote a... | 22989363 |
| RAW264.7 | IC50 | = | 6400.0 | nM | 5.19 | Cytotoxicity against mouse RAW264.7 cells after 72 hrs by MTS assay | 22989363 |
| L929 | IC50 | = | 6900.0 | nM | 5.16 | Cytotoxicity against mouse L929 cells after 72 hrs | 22320402 |
| Leishmania donovani | IC50 | = | 7200.0 | nM | 5.14 | Antimicrobial activity against SSG-resistant Leishmania donovani 39 promastigote... | 22989363 |
| NON-PROTEIN TARGET | IC50 | = | 10700.0 | nM | 4.97 | Cytotoxicity against human LCC-6 cells after 72 hrs | 22320402 |
| MDR | IC50 | = | 14800.0 | nM | 4.83 | Cytotoxicity against human MDA435/LCC6MDR cells expressing MDR after 72 hrs | 22320402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22989363 | 10.1021/jm301172v | Leishmania donovani | 3 |
| 22320402 | 10.1021/jm201121b | Unchecked | 2 |
| 22989363 | 10.1021/jm301172v | ADMET | 1 |
| 22989363 | 10.1021/jm301172v | RAW264.7 | 1 |
| 22320402 | 10.1021/jm201121b | MDR | 1 |
| 22320402 | 10.1021/jm201121b | NON-PROTEIN TARGET | 1 |
| 22320402 | 10.1021/jm201121b | L929 | 1 |
Data from ChEMBL 36 via Core Engine