Compound Detail
CHEMBL5517680
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COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)c3c(N)c(C(=O)c4ccc(C)cc4)sc3n2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL5517680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRRWOVZBGQVFTK-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
6.79
ALogP
8
HBA
1
HBD
92.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 8.22 | 8.22 | 6.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 8.0 | 7.86 | 10.0 | 2 |
| Caco-2 CHEMBL614058 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.23 | 5.23 | 5873.0 | 1 |
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | IC50 | 5.1 | 5.1 | 7948.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 6.0 | nM | 8.22 | Antiproliferative activity against human HepG2 cells assessed as cell growth inh... | 38728867 |
| HepG2 | IC50 | = | 6.0 | nM | 8.22 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 38728867 |
| MCF7 | IC50 | = | 10.0 | nM | 8.0 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 38728867 |
| PC-3 | IC50 | = | 10.0 | nM | 8.0 | Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... | 38728867 |
| PC-3 | IC50 | = | 19.0 | nM | 7.72 | Antiproliferative activity against human PC-3 cells assessed as cell growth inhi... | 38728867 |
| Caco-2 | IC50 | = | 20.0 | nM | 7.7 | Antiproliferative activity against human Caco-2 cells assessed as reduction in c... | 38728867 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 5873.0 | nM | 5.23 | Inhibition of VEGFR2 (unknown origin) | 38728867 |
| Serine/threonine-protein kinase pim-1 | IC50 | = | 7948.0 | nM | 5.1 | Inhibition of PIM-1 (unknown origin) | 38728867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38728867 | 10.1016/j.ejmech.2024.116472 | HepG2 | 2 |
| 38728867 | 10.1016/j.ejmech.2024.116472 | PC-3 | 2 |
| 38728867 | 10.1016/j.ejmech.2024.116472 | Vascular endothelial growth factor receptor 2 | 1 |
| 38728867 | 10.1016/j.ejmech.2024.116472 | Caco-2 | 1 |
| 38728867 | 10.1016/j.ejmech.2024.116472 | MCF7 | 1 |
| 38728867 | 10.1016/j.ejmech.2024.116472 | Serine/threonine-protein kinase pim-1 | 1 |
Data from ChEMBL 36 via Core Engine