Compound Detail
CHEMBL3922175
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CCOC(=O)CCC(=O)Nc1cccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL3922175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHDNLQKQBSMXMU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
4.31
ALogP
6
HBA
3
HBD
130.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 6.68 | 6.68 | 208.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase B | IC50 | = | 64.0 | nM | 7.19 | Inhibition of human recombinant full-length His-tagged Aurora B expressed in bac... | 27573544 |
| Aurora kinase A | IC50 | = | 208.0 | nM | 6.68 | Inhibition of GST-tagged Aurora A (123 to 401 residues) (unknown origin) preincu... | 27573544 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27573544 | 10.1016/j.ejmech.2016.08.026 | Aurora kinase A | 1 |
| 27573544 | 10.1016/j.ejmech.2016.08.026 | Aurora kinase B | 1 |
| 27573544 | 10.1016/j.ejmech.2016.08.026 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine