Compound Detail
CHEMBL4777529
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O=C(CN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c2c1
Basic Information
| ChEMBL ID | CHEMBL4777529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGCMOYPTTKXLIU-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
558.0
MW (Da)
6.11
ALogP
7
HBA
2
HBD
88.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-474 CHEMBL614529 | IC50 | 6.53 | 6.53 | 298.0 | 1 |
| AU565 CHEMBL1075393 | IC50 | 6.44 | 6.44 | 364.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.05 | 5.05 | 8846.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.95 | 4.95 | 11168.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-474 | IC50 | = | 298.0 | nM | 6.53 | Antiproliferative activity against human BT474 cells assessed as reduction in ce... | 33314925 |
| AU565 | IC50 | = | 364.0 | nM | 6.44 | Antiproliferative activity against human AU565 cells assessed as reduction in ce... | 33314925 |
| MDA-MB-231 | IC50 | = | 8846.0 | nM | 5.05 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 33314925 |
| MCF7 | IC50 | = | 11168.0 | nM | 4.95 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 33314925 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Tyrosine-protein kinase JAK2 | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | AU565 | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Mast/stem cell growth factor receptor Kit | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Epidermal growth factor receptor | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Mitogen-activated protein kinase 3 | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Mitogen-activated protein kinase 1 | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Focal adhesion kinase 1 | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Vascular endothelial growth factor receptor 1 | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Vascular endothelial growth factor receptor 3 | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Receptor tyrosine-protein kinase erbB-4 | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | MDA-MB-231 | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Vascular endothelial growth factor receptor 2 | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | MAP kinase-activated protein kinase 2 | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Tyrosine-protein kinase SYK | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Unchecked | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Mitogen-activated protein kinase 14 | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Platelet-derived growth factor receptor alpha | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Rho-associated protein kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine