Compound Detail
CHEMBL216136
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O=c1cc(-c2ccc(OCCOCCOc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3)cc2)oc2cc(O)cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL216136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCPHSGYISUIGHP-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
610.6
MW (Da)
5.53
ALogP
11
HBA
4
HBD
169.0
PSA (Ų)
0.14
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 9.21 | 8.455 | 0.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 0.61 | nM | 9.21 | Reversal of vinblastine resistance in multidrug resistant MDA435/LCC6 cells by M... | 17154505 |
| MDA-MB-435 | IC50 | = | 19.9 | nM | 7.7 | Reversal of paclitaxel resistance in multidrug resistant MDA435/LCC6 cells by MT... | 17154505 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17154505 | 10.1021/jm060593+ | MDA-MB-435 | 5 |
| 17194831 | 10.1128/aac.00998-06 | Leishmania donovani | 2 |
| 19725578 | 10.1021/jm900194w | Multidrug resistance-associated protein 1 | 2 |
| 17194831 | 10.1128/aac.00998-06 | Leishmania enriettii | 1 |
Data from ChEMBL 36 via Core Engine