Compound Detail
CHEMBL5408605
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COc1cc(N2CCOCC2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc(OC)c(OC)c3)n[nH]c2n1
Basic Information
| ChEMBL ID | CHEMBL5408605 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XURJJDYPIRLORX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
4.95
ALogP
10
HBA
2
HBD
115.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-468 CHEMBL614335 | IC50 | 5.68 | 5.68 | 2088.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-468 | IC50 | = | 2088.0 | nM | 5.68 | Antiproliferative activity against human MDA-MB-468 cells assessed inhibition of... | 37037136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37037136 | 10.1016/j.ejmech.2023.115334 | MDA-MB-468 | 2 |
| 37037136 | 10.1016/j.ejmech.2023.115334 | Dual specificity protein kinase TTK | 1 |
| 37037136 | 10.1016/j.ejmech.2023.115334 | MDA-MB-231 | 1 |
| 37037136 | 10.1016/j.ejmech.2023.115334 | MCF7 | 1 |
| 37037136 | 10.1016/j.ejmech.2023.115334 | MV4-11 | 1 |
| 37037136 | 10.1016/j.ejmech.2023.115334 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine