Compound Detail
CHEMBL217037
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COc1cc2c(Nc3cc(CC(=O)Nc4cccc(C#N)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
Basic Information
| ChEMBL ID | CHEMBL217037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKEDDEYMKFGVCU-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
570.6
MW (Da)
3.63
ALogP
10
HBA
4
HBD
161.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | Ki | 7.08 | 6.33 | 83.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | Ki | = | 83.0 | nM | 7.08 | Inhibition of human recombinant Aurora A | 17373783 |
| Aurora kinase A | Ki | = | 2600.0 | nM | 5.58 | Inhibition of human recombinant Aurora A | 17373783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17373783 | 10.1021/jm061335f | Aurora kinase A | 2 |
| 17373783 | 10.1021/jm061335f | SW-620 | 1 |
Data from ChEMBL 36 via Core Engine