Compound Detail
CHEMBL538668
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O=c1cc(-c2ccc(OCCOCCOCCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)cc2)oc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL538668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSCZOMOCPAFABK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
634.7
MW (Da)
6.74
ALogP
9
HBA
0
HBD
106.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 6.44 | 6.44 | 360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | EC50 | = | 360.0 | nM | 6.44 | Negative allosteric modulator activity at P-gp in human LCC6MDR cells overexpres... | 37098275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22989363 | 10.1021/jm301172v | Leishmania donovani | 3 |
| 19725578 | 10.1021/jm900194w | ADMET | 2 |
| 22320402 | 10.1021/jm201121b | Unchecked | 2 |
| 37098275 | 10.1021/acs.jmedchem.2c02005 | ATP-dependent translocase ABCB1 | 2 |
| 19725578 | 10.1021/jm900194w | Multidrug resistance-associated protein 1 | 1 |
| 22989363 | 10.1021/jm301172v | RAW264.7 | 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