Compound Detail
CHEMBL4519289
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Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ncc2cccnn12
Basic Information
| ChEMBL ID | CHEMBL4519289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDYLEBGFLHZROV-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
4.46
ALogP
6
HBA
1
HBD
65.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 9.7 | 8.905 | 0.2 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of inactive wild type His-tagged ABL T315I mutant (229 to 500 residue... | 30317026 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of active wild type His-tagged ABL T315I mutant (229 to 500 residues)... | 30317026 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of inactive wild type His-tagged ABL (229 to 500 residues) (unknown o... | 30317026 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of active wild type His-tagged ABL (229 to 500 residues) (unknown ori... | 30317026 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30317026 | 10.1016/j.ejmech.2018.10.007 | Bcr/Abl fusion protein | 9 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | Tyrosine-protein kinase ABL1 | 6 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | BaF3 | 1 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | K562 | 1 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | KU812 cell line | 1 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | MEG-01 | 1 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | MEC1 | 1 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | HL-60 | 1 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | OCI-AML2 | 1 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | U-937 | 1 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | CHO | 1 |
Data from ChEMBL 36 via Core Engine