Compound Detail
CHEMBL456689
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COc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)CC4)c3c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL456689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URSWGFSZIPXVPM-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
605.7
MW (Da)
3.24
ALogP
10
HBA
3
HBD
150.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 7.03 | 6.3767 | 94.0 | 3 |
| Dual specificity mitogen-activated protein kinase kinase 6 CHEMBL2171 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 4.65 | 4.65 | 22300.0 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 4.55 | 4.55 | 28000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 94.0 | nM | 7.03 | Inhibition of aurora kinase A | 18457385 |
| Aurora kinase A | IC50 | = | 900.0 | nM | 6.05 | Inhibition of human recombinant aurora-A kinase using kemptide as substrate meas... | - |
| Aurora kinase A | IC50 | = | 900.0 | nM | 6.05 | Inhibition of human recombinant aurora-2 kinase expressed in Sf9 cells using kem... | - |
| Dual specificity mitogen-activated protein kinase kinase 6 | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of MKK6 (unknown origin) using kemptide as substrate measured after 2... | - |
| Cyclin-dependent kinase 1 | IC50 | = | 22300.0 | nM | 4.65 | Inhibition of CDK1 (unknown origin) using kemptide as substrate measured after 2... | - |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of c-kit gain of function mutant in human GIST882 cells after 96 hrs ... | - |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of c-kit gain of function mutant in human GIST882 cells measured afte... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18457385 | 10.1021/jm8000373 | Aurora kinase A | 1 |
Data from ChEMBL 36 via Core Engine