Compound Detail
CHEMBL5425898
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COc1cc2c(c3c1OCO3)-c1c(cc(OC)c3c1OCO3)CN(c1ccc(CN3CCCCC3)cc1)C2
Basic Information
| ChEMBL ID | CHEMBL5425898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWDSBUYSQAOTQF-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
5.33
ALogP
8
HBA
0
HBD
61.9
PSA (Ų)
0.45
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562/A02 CHEMBL4296448 | IC50 | 7.68 | 6.45 | 21.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562/A02 | IC50 | = | 21.0 | nM | 7.68 | Reversal of multi-drug resistance in human K562/A02 cells assessed as ADR IC50 | 36708676 |
| K562/A02 | IC50 | = | 110.0 | nM | 6.96 | Reversal of multi-drug resistance in human K562/A02 cells assessed as ADR IC50 a... | 36708676 |
| K562/A02 | IC50 | = | 19290.0 | nM | 4.71 | Cytotoxicity against human K562/A02 cells assessed as inhibition of cell growth ... | 36708676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36708676 | 10.1016/j.ejmech.2023.115150 | K562/A02 | 5 |
Data from ChEMBL 36 via Core Engine