Compound Detail
CHEMBL2347725
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Basic Information
| ChEMBL ID | CHEMBL2347725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIZRLMRCMYABCS-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
425.6
MW (Da)
3.34
ALogP
6
HBA
2
HBD
69.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 10.82 | 10.82 | 0.0 | 2 |
| Tyrosine-protein kinase ABL1 CHEMBL3099 | IC50 | 7.34 | 7.225 | 46.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.34 | 7.225 | 46.0 | 2 |
| K562 CHEMBL385 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 0.015 | nM | 10.82 | Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (un... | 23600806 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 0.015 | nM | 10.82 | Inhibition of Abl T315I mutant (unknown origin) | 32898763 |
| NON-PROTEIN TARGET | IC50 | = | 46.0 | nM | 7.34 | Cytotoxicity against mouse BA/F3 cells transfected with wild type Bcr-Abl after ... | 23600806 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 46.0 | nM | 7.34 | Inhibition of wild type Abl in mouse BaF3 cells | 32898763 |
| NON-PROTEIN TARGET | IC50 | = | 78.0 | nM | 7.11 | Cytotoxicity against mouse BA/F3 cells transfected with Bcr-Abl T315I mutant aft... | 23600806 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 78.0 | nM | 7.11 | Inhibition of Abl T315I mutant in mouse BaF3 cells | 32898763 |
| K562 | IC50 | = | 420.0 | nM | 6.38 | Cytotoxicity against human K562 cells | 23600806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23600806 | 10.1021/jm301891t | Tyrosine-protein kinase ABL1 | 4 |
| 23600806 | 10.1021/jm301891t | Unchecked | 3 |
| 32898763 | 10.1016/j.ejmech.2020.112762 | Tyrosine-protein kinase ABL1 | 3 |
| 23600806 | 10.1021/jm301891t | ADMET | 2 |
| 23600806 | 10.1021/jm301891t | No relevant target | 2 |
| 23600806 | 10.1021/jm301891t | NON-PROTEIN TARGET | 2 |
| 23600806 | 10.1021/jm301891t | K562 | 1 |
Data from ChEMBL 36 via Core Engine