Compound Detail
CHEMBL2380828
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O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL2380828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZSQQCSTOBVGNF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
474.4
MW (Da)
6.09
ALogP
4
HBA
3
HBD
86.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.57 | 5.57 | 2710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase B | IC50 | = | 6.0 | nM | 8.22 | Inhibition of aurora-B (unknown origin) | 23570792 |
| Aurora kinase A | IC50 | = | 27.0 | nM | 7.57 | Inhibition of aurora-A (unknown origin) | 23570792 |
| MIA PaCa-2 | IC50 | = | 2710.0 | nM | 5.57 | Antiproliferative activity against human MIAPaCa2 cells | 23570792 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23570792 | 10.1016/j.bmcl.2013.03.008 | MIA PaCa-2 | 1 |
| 23570792 | 10.1016/j.bmcl.2013.03.008 | Aurora kinase B | 1 |
| 23570792 | 10.1016/j.bmcl.2013.03.008 | Aurora kinase A | 1 |
Data from ChEMBL 36 via Core Engine