Compound Detail
CHEMBL576218
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Basic Information
| ChEMBL ID | CHEMBL576218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTZNZEKPDCTESZ-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
441.3
MW (Da)
4.58
ALogP
6
HBA
2
HBD
80.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.04 | 8.04 | 9.2 | 1 |
| Platelet-derived growth factor receptor CHEMBL2095189 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.61 | 6.61 | 245.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 8.2 | nM | 8.09 | Inhibition of human recombinant Abl | 19889540 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 9.2 | nM | 8.04 | Inhibition of human recombinant Src | 19889540 |
| Platelet-derived growth factor receptor | IC50 | = | 83.0 | nM | 7.08 | Inhibition of human recombinant PDGFR | 19889540 |
| Mitogen-activated protein kinase 14 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human recombinant P38alpha | 19889540 |
| NON-PROTEIN TARGET | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against Philadelphia chromosome positive human ALL3 cells by Alamar... | 19889540 |
| Unchecked | IC50 | = | 245.0 | nM | 6.61 | Inhibition of human recombinant VEGFR | 19889540 |
| Jurkat | IC50 | = | 3700.0 | nM | 5.43 | Cytotoxicity against Philadelphia chromosome negative human Jurkat cells by Alam... | 19889540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19889540 | 10.1016/j.bmcl.2009.10.085 | Unchecked | 5 |
| 19889540 | 10.1016/j.bmcl.2009.10.085 | NON-PROTEIN TARGET | 4 |
| 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 | Tyrosine-protein kinase ABL1 | 1 |
| 19889540 | 10.1016/j.bmcl.2009.10.085 | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine