Compound Detail
CHEMBL3692208
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COc1ccc(CC2(C(=O)O)CCN(C(=O)c3cccc(Cl)c3F)CC2)nc1Nc1cc(C)[nH]n1
Basic Information
| ChEMBL ID | CHEMBL3692208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYDPFVSCKFTRQD-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
501.9
MW (Da)
4.21
ALogP
6
HBA
3
HBD
120.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 9.22 | 9.22 | 0.6 | 3 |
| Aurora kinase B CHEMBL2185 | IC50 | 6.03 | 6.03 | 930.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 0.6 | nM | 9.22 | Inhibitory Assay: An inhibitory activity of the above compound in-vitro against ... | - |
| Aurora kinase A | IC50 | = | 0.6 | nM | 9.22 | Kinase Assay: For in vitro method for measuring the inhibitory activity of the a... | - |
| Aurora kinase A | IC50 | = | 0.6 | nM | 9.22 | Aurora A Inhibition Assay: For in vitro method for measuring the inhibitory acti... | - |
| Aurora kinase B | IC50 | = | 930.0 | nM | 6.03 | Inhibitory Assay: The method for measuring the in-vitro inhibitory activity of a... | - |
| Aurora kinase B | IC50 | = | 930.0 | nM | 6.03 | Kinase Assay: The in vitro method for measuring the inhibitory activity of the t... | - |
| Aurora kinase B | IC50 | = | 930.0 | nM | 6.03 | Aurora B Inhibition Assay: The in vitro method for measuring the inhibitory acti... | - |
Data from ChEMBL 36 via Core Engine