Compound Detail
CHEMBL42136
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Basic Information
| ChEMBL ID | CHEMBL42136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXAYKQMEBQBGLR-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
501.4
MW (Da)
5.89
ALogP
7
HBA
1
HBD
79.6
PSA (Ų)
0.43
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.7 | 8.425 | 2.0 | 2 |
| Tyrosine-protein kinase ABL CHEMBL2111414 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| KU812 cell line CHEMBL613997 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| K562 CHEMBL385 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Src-transformed CHEMBL614302 | IC50 | 6.66 | 6.66 | 220.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 2.0 | nM | 8.7 | Inhibition of Src protein tyrosine kinase | 14552782 |
| Tyrosine-protein kinase ABL | IC50 | = | 2.9 | nM | 8.54 | Inhibition of Abl kinase | 15027848 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 7.0 | nM | 8.15 | Inhibition of recombinant human Src kinase | 15027848 |
| KU812 cell line | IC50 | = | 13.0 | nM | 7.89 | Inhibition of KU812 leukemia cell proliferation | 15027848 |
| K562 | IC50 | = | 39.0 | nM | 7.41 | Inhibition of K562 leukemia cell proliferation | 15027848 |
| Src-transformed | IC50 | = | 220.0 | nM | 6.66 | Inhibition of Src-transformed cell proliferation | 14552782 |
| Src-transformed | IC50 | = | 220.0 | nM | 6.66 | Inhibition of Src-transformed cell proliferation | 15027848 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14552782 | 10.1016/j.bmcl.2003.07.001 | Mus musculus | 4 |
| 14552782 | 10.1016/j.bmcl.2003.07.001 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 14552782 | 10.1016/j.bmcl.2003.07.001 | Src-transformed | 1 |
| 15027848 | 10.1021/jm0499458 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 15027848 | 10.1021/jm0499458 | Src-transformed | 1 |
| 15027848 | 10.1021/jm0499458 | Tyrosine-protein kinase ABL | 1 |
| 15027848 | 10.1021/jm0499458 | KU812 cell line | 1 |
| 15027848 | 10.1021/jm0499458 | K562 | 1 |
Data from ChEMBL 36 via Core Engine