Compound Detail
CHEMBL2380836
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O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccc(C(F)(F)F)cc1F
Basic Information
| ChEMBL ID | CHEMBL2380836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATLTVHRPWMFWKI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
492.4
MW (Da)
6.23
ALogP
4
HBA
3
HBD
86.9
PSA (Ų)
0.21
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.3 | 5.3 | 4990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 9.0 | nM | 8.05 | Inhibition of aurora-A (unknown origin) | 23570792 |
| MIA PaCa-2 | IC50 | = | 4990.0 | nM | 5.3 | 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