Compound Detail
CHEMBL3903187
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CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccc(-c5nnn[nH]5)cc4)c3)C(=O)N2C)cc1
Basic Information
| ChEMBL ID | CHEMBL3903187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWPZBBQLQAEXGE-ZMSDRGEISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
4.80
ALogP
8
HBA
2
HBD
112.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Aurora kinase B/Inner centromere protein CHEMBL3430907 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 25.0 | nM | 7.6 | Inhibition of His-tagged human Aurora A kinase (122 to 40 residues) expressed in... | 27391133 |
| Aurora kinase B/Inner centromere protein | IC50 | = | 830.0 | nM | 6.08 | Inhibition of Aurora-B/INCENP (unknown origin) using biotinylated STK2 substrate... | 27391133 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27391133 | 10.1021/acs.jmedchem.6b00709 | Unchecked | 1 |
| 27391133 | 10.1021/acs.jmedchem.6b00709 | Aurora kinase A | 1 |
| 27391133 | 10.1021/acs.jmedchem.6b00709 | Aurora kinase B/Inner centromere protein | 1 |
Data from ChEMBL 36 via Core Engine