Compound Detail
CHEMBL2172399
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O=c1cc(-c2ccc(OCCOCCN(CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)Cc3ccc([N+](=O)[O-])cc3)cc2)oc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL2172399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHPBVXPXMLOOJI-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
768.8
MW (Da)
8.13
ALogP
11
HBA
0
HBD
143.7
PSA (Ų)
0.04
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.15
EC50 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.72 | 6.72 | 189.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.15 | 4.15 | 70300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.06 | 4.06 | 86800.0 | 1 |
| L929 CHEMBL612267 | IC50 | 4.06 | 4.06 | 88000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 189.0 | nM | 6.72 | Reversal of P-gp-mediated paclitaxel-resistance in human LCC6MDR cells after 5 d... | 22320402 |
| RAW264.7 | IC50 | = | 70300.0 | nM | 4.15 | Cytotoxicity against mouse RAW264.7 cells after 72 hrs by MTS assay | 22989363 |
| L929 | IC50 | = | 88000.0 | nM | 4.06 | Cytotoxicity against mouse L929 cells after 72 hrs | 22320402 |
| NON-PROTEIN TARGET | IC50 | = | 86800.0 | nM | 4.06 | Cytotoxicity against human LCC-6 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