Compound Detail
CHEMBL2172397
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CC(C)(C)OC(=O)N(CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1)CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1
Basic Information
| ChEMBL ID | CHEMBL2172397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPXIIMMDBQCBET-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
733.8
MW (Da)
7.96
ALogP
10
HBA
0
HBD
126.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.96
EC50 1 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.5 | 6.5 | 320.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.96 | 5.7533 | 1100.0 | 3 |
| MDR CHEMBL614125 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| L929 CHEMBL612267 | IC50 | 4.96 | 4.96 | 11100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 320.0 | nM | 6.5 | Reversal of P-gp-mediated paclitaxel-resistance in human LCC6MDR cells after 5 d... | 22320402 |
| Leishmania donovani | IC50 | = | 1100.0 | nM | 5.96 | Antimicrobial activity against pentamidine-resistant Leishmania donovani AG83Pen... | 22989363 |
| Leishmania donovani | IC50 | = | 1600.0 | nM | 5.8 | Antimicrobial activity against SSG-resistant Leishmania donovani 39 promastigote... | 22989363 |
| Leishmania donovani | IC50 | = | 3200.0 | nM | 5.5 | Antimicrobial activity against wild-type Leishmania donovani AG83 promastigote a... | 22989363 |
| MDR | IC50 | = | 6200.0 | nM | 5.21 | Cytotoxicity against human MDA435/LCC6MDR cells expressing MDR after 72 hrs | 22320402 |
| NON-PROTEIN TARGET | IC50 | = | 8000.0 | nM | 5.1 | Cytotoxicity against human LCC-6 cells after 72 hrs | 22320402 |
| L929 | IC50 | = | 11100.0 | nM | 4.96 | Cytotoxicity against mouse L929 cells after 72 hrs | 22320402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22320402 | 10.1021/jm201121b | Unchecked | 8 |
| 22989363 | 10.1021/jm301172v | Leishmania donovani | 3 |
| 22989363 | 10.1021/jm301172v | ADMET | 1 |
| 22989363 | 10.1021/jm301172v | RAW264.7 | 1 |
| 22320402 | 10.1021/jm201121b | ADMET | 1 |
| 22320402 | 10.1021/jm201121b | L929 | 1 |
| 22320402 | 10.1021/jm201121b | NON-PROTEIN TARGET | 1 |
| 22320402 | 10.1021/jm201121b | MDR | 1 |
Data from ChEMBL 36 via Core Engine