Compound Detail
CHEMBL206319
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Cc1ccc(NC(=O)c2ccc(CN3CC(N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
Basic Information
| ChEMBL ID | CHEMBL206319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKEZCSVNPKYVIB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
562.6
MW (Da)
5.00
ALogP
8
HBA
2
HBD
99.2
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcr/Abl fusion protein CHEMBL2096618 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| K562 CHEMBL385 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 17.0 | nM | 7.77 | Antiproliferative activity against K562 cells | 16332440 |
| Bcr/Abl fusion protein | IC50 | = | 16.98 | nM | 7.77 | Inhibition of BCR-ABL kinase (unknown origin) | 23473682 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16332440 | 10.1016/j.bmcl.2005.11.042 | K562 | 1 |
| 16332440 | 10.1016/j.bmcl.2005.11.042 | U-937 | 1 |
| 23473682 | 10.1016/j.bmcl.2013.01.113 | Bcr/Abl fusion protein | 1 |
Data from ChEMBL 36 via Core Engine