Compound Detail
CHEMBL1760366
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Cc1ccc(C(=O)Nc2cc(-c3cnn(C)c3)cc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1
Basic Information
| ChEMBL ID | CHEMBL1760366 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTWQOJKEOSZUSS-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
6.93
ALogP
7
HBA
2
HBD
84.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 7.57 | 6.42 | 27.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.57 | 7.57 | 27.1 | 1 |
| Bcr/Abl fusion protein CHEMBL2096618 | IC50 | 6.31 | 6.31 | 491.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 27.0 | nM | 7.57 | Antiproliferative activity against human K562 cells | 21376587 |
| NON-PROTEIN TARGET | IC50 | = | 27.1 | nM | 7.57 | Antiproliferative activity against human KU812 cells | 21376587 |
| Bcr/Abl fusion protein | IC50 | = | 491.0 | nM | 6.31 | Inhibition of Bcr/Abl by FRET-based Z-lyte assay | 21376587 |
| K562 | IC50 | = | 5380.0 | nM | 5.27 | Antiproliferative activity against human imatinib-resistant K562 cells | 21376587 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21376587 | 10.1016/j.bmcl.2011.02.029 | K562 | 2 |
| 21376587 | 10.1016/j.bmcl.2011.02.029 | Bcr/Abl fusion protein | 1 |
| 21376587 | 10.1016/j.bmcl.2011.02.029 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine