Compound Detail
CHEMBL5557998
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CCOC(=O)/C(C#N)=C(\c1ccc(O)cc1)N1CC(=O)N(/N=C(\C)c2ccc(O)cc2O)C1=S
Basic Information
| ChEMBL ID | CHEMBL5557998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMPTXDLKHXXCMZ-AQLMRPAESA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
480.5
MW (Da)
2.45
ALogP
9
HBA
3
HBD
146.7
PSA (Ų)
0.19
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.7 | 7.7 | 19.8 | 1 |
| A549 CHEMBL392 | IC50 | 5.9 | 5.9 | 1270.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.79 | 5.79 | 1630.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.61 | 5.61 | 2440.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 4.94 | 4.94 | 11390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | IC50 | = | 19.78 | nM | 7.7 | Inhibition of recombinant human VEGFR-2 using poly (Glu,Tyr) 4:1 as substrate in... | 38894896 |
| A549 | IC50 | = | 1270.0 | nM | 5.9 | Antiproliferative activity against human A549 cells assessed as cell growth inhi... | 38728867 |
| MCF7 | IC50 | = | 1630.0 | nM | 5.79 | Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... | 38728867 |
| HepG2 | IC50 | = | 2440.0 | nM | 5.61 | Antiproliferative activity against human HepG2 cells assessed as cell growth inh... | 38728867 |
| Epidermal growth factor receptor | IC50 | = | 11390.0 | nM | 4.94 | Inhibition of EGFR (unknown origin) by DiscoverX KINOMEscan assay | 38728867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38728867 | 10.1016/j.ejmech.2024.116472 | Vascular endothelial growth factor receptor 2 | 1 |
| 38728867 | 10.1016/j.ejmech.2024.116472 | Epidermal growth factor receptor | 1 |
| 38728867 | 10.1016/j.ejmech.2024.116472 | MCF7 | 1 |
| 38728867 | 10.1016/j.ejmech.2024.116472 | HepG2 | 1 |
| 38728867 | 10.1016/j.ejmech.2024.116472 | A549 | 1 |
| 38894896 | 10.1021/acsmedchemlett.4c00095 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine