Compound Detail
CHEMBL2172406
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O=c1cc(-c2ccc(OCCOCCN(CCCc3ccccc3)CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)cc2)oc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL2172406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFCZLZDVMXWVIQ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
751.9
MW (Da)
8.66
ALogP
9
HBA
0
HBD
100.6
PSA (Ų)
0.07
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.05
EC50 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.6 | 6.6 | 250.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.05 | 4.895 | 8900.0 | 2 |
| L929 CHEMBL612267 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.07 | 4.07 | 85000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 250.0 | nM | 6.6 | Reversal of P-gp-mediated paclitaxel-resistance in human LCC6MDR cells after 5 d... | 22320402 |
| Leishmania donovani | IC50 | = | 8900.0 | nM | 5.05 | Antimicrobial activity against wild-type Leishmania donovani AG83 promastigote a... | 22989363 |
| L929 | IC50 | = | 9500.0 | nM | 5.02 | Cytotoxicity against mouse L929 cells after 72 hrs | 22320402 |
| Leishmania donovani | IC50 | = | 18400.0 | nM | 4.74 | Antimicrobial activity against SSG-resistant Leishmania donovani 39 promastigote... | 22989363 |
| RAW264.7 | IC50 | = | 85000.0 | nM | 4.07 | Cytotoxicity against mouse RAW264.7 cells after 72 hrs by MTS assay | 22989363 |
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