Compound Detail
CHEMBL2172535
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=c1cc(-c2ccc(OCCOCCNCCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)cc2)oc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL2172535 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNSMNOLEXNMSSI-UHFFFAOYSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
633.7
MW (Da)
6.31
ALogP
9
HBA
1
HBD
109.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.96
EC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.52 | 6.52 | 305.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.96 | 5.6933 | 1100.0 | 3 |
| RAW264.7 CHEMBL612557 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| MDR CHEMBL614125 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| L929 CHEMBL612267 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 305.0 | nM | 6.52 | 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 |
| RAW264.7 | IC50 | = | 2100.0 | nM | 5.68 | Cytotoxicity against mouse RAW264.7 cells after 72 hrs by MTS assay | 22989363 |
| Leishmania donovani | IC50 | = | 2300.0 | nM | 5.64 | Antimicrobial activity against SSG-resistant Leishmania donovani 39 promastigote... | 22989363 |
| MDR | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against human MDA435/LCC6MDR cells expressing MDR after 72 hrs | 22320402 |
| Leishmania donovani | IC50 | = | 3300.0 | nM | 5.48 | Antimicrobial activity against wild-type Leishmania donovani AG83 promastigote a... | 22989363 |
| NON-PROTEIN TARGET | IC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human LCC-6 cells after 72 hrs | 22320402 |
| L929 | IC50 | = | 5900.0 | nM | 5.23 | 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