Compound Detail
CHEMBL585666
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Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)nc21
Basic Information
| ChEMBL ID | CHEMBL585666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APPAUNZXIPSWAS-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
575.4
MW (Da)
2.22
ALogP
11
HBA
5
HBD
159.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Platelet-derived growth factor receptor CHEMBL2095189 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of human recombinant Abl | 19889540 |
| Platelet-derived growth factor receptor | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human recombinant PDGFR | 19889540 |
| Mitogen-activated protein kinase 14 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human recombinant P38alpha | 19889540 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human recombinant Src | 19889540 |
| NON-PROTEIN TARGET | IC50 | = | 55.0 | nM | 7.26 | Cytotoxicity against Philadelphia chromosome positive human ALL3 cells by Alamar... | 19889540 |
| Unchecked | IC50 | = | 69.0 | nM | 7.16 | Inhibition of human recombinant VEGFR | 19889540 |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 250.0 | nM | 6.6 | Inhibition of human recombinant C-Kit | 19889540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19889540 | 10.1016/j.bmcl.2009.10.085 | Unchecked | 6 |
| 19889540 | 10.1016/j.bmcl.2009.10.085 | NON-PROTEIN TARGET | 4 |
| 19889540 | 10.1016/j.bmcl.2009.10.085 | Tyrosine-protein kinase ABL1 | 2 |
| 19889540 | 10.1016/j.bmcl.2009.10.085 | MEG-01 | 1 |
| 19889540 | 10.1016/j.bmcl.2009.10.085 | K562 | 1 |
| 19889540 | 10.1016/j.bmcl.2009.10.085 | Mast/stem cell growth factor receptor Kit | 1 |
| 19889540 | 10.1016/j.bmcl.2009.10.085 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 19889540 | 10.1016/j.bmcl.2009.10.085 | Platelet-derived growth factor receptor | 1 |
| 19889540 | 10.1016/j.bmcl.2009.10.085 | Mitogen-activated protein kinase 14 | 1 |
| 19889540 | 10.1016/j.bmcl.2009.10.085 | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine