Compound Detail
CHEMBL5432534
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COc1cc2c(cc1OC)CN(CCc1ccc(N3Cc4cc(OC)c5c(c4-c4c(cc(OC)c6c4OCO6)C3)OCO5)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL5432534 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPKJIZPNGZDURU-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
638.7
MW (Da)
5.97
ALogP
10
HBA
0
HBD
80.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.58
EC50 1 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562/A02 CHEMBL4296448 | IC50 | 7.58 | 6.2333 | 26.0 | 3 |
| K562/A02 CHEMBL4296448 | EC50 | 7.31 | 7.31 | 48.7 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.58 | 5.58 | 2610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562/A02 | IC50 | = | 26.0 | nM | 7.58 | Reversal of multi-drug resistance in human K562/A02 cells assessed as ADR IC50 | 36708676 |
| K562/A02 | EC50 | = | 48.74 | nM | 7.31 | Reversal of adriamycin resistance in human K562/A02 cells incubated for 48 hrs | 36708676 |
| K562/A02 | IC50 | = | 80.0 | nM | 7.1 | Reversal of multi-drug resistance in human K562/A02 cells assessed as ADR IC50 a... | 36708676 |
| Cytochrome P450 3A4 | IC50 | = | 2610.0 | nM | 5.58 | Inhibition of CYP3A4 (unknown origin) using luciferin-IPA as substrate preincuba... | 36708676 |
| K562/A02 | IC50 | = | 95400.0 | nM | 4.02 | 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 | 10 |
| 36708676 | 10.1016/j.ejmech.2023.115150 | K562 | 1 |
| 36708676 | 10.1016/j.ejmech.2023.115150 | Unchecked | 1 |
| 36708676 | 10.1016/j.ejmech.2023.115150 | ATP-dependent translocase ABCB1 | 1 |
| 36708676 | 10.1016/j.ejmech.2023.115150 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine