Compound Detail
CHEMBL1972851
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COCCOC1CCC(n2nc(-c3ccc(Nc4nc5cc(Br)cc(C)c5o4)cc3)c3c(N)ncnc32)CC1
Basic Information
| ChEMBL ID | CHEMBL1972851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDGFTLHOBZCPLF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
592.5
MW (Da)
6.18
ALogP
10
HBA
2
HBD
126.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | Ki | 8.5 | 8.5 | 3.2 | 1 |
| Aurora kinase A CHEMBL4722 | Ki | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase B | Ki | = | 3.162 | nM | 8.5 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... | - |
| Aurora kinase A | Ki | = | 3.981 | nM | 8.4 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... | - |
Data from ChEMBL 36 via Core Engine