Compound Detail
CHEMBL603097
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Basic Information
| ChEMBL ID | CHEMBL603097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWSLSQGTMWLKRH-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
243.3
MW (Da)
2.44
ALogP
4
HBA
1
HBD
60.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 8.7 | 7.08 | 2.0 | 2 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 4.94 | 4.94 | 11400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 2.0 | nM | 8.7 | Antiproliferative activity against human MCF7 cells by soft agar growth assay | 20097066 |
| Cyclin-dependent kinase 2 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of CDK2 | 20097066 |
| Cyclin-dependent kinase 1 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of CDC2 | 20097066 |
| Aurora kinase A | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of AUR2 | 20097066 |
| MCF7 | IC50 | = | 3500.0 | nM | 5.46 | Antiproliferative activity against human MCF7 cells by clonogenicity assay | 20097066 |
| Cyclin-dependent kinase 4 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of CDK4 | 20097066 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 11400.0 | nM | 4.94 | Inhibition of AKT | 20097066 |
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of MAPK | 20097066 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20097066 | 10.1016/j.bmcl.2010.01.007 | MCF7 | 2 |
| 20097066 | 10.1016/j.bmcl.2010.01.007 | Cyclin-dependent kinase 2 | 1 |
| 20097066 | 10.1016/j.bmcl.2010.01.007 | Cyclin-dependent kinase 1 | 1 |
| 20097066 | 10.1016/j.bmcl.2010.01.007 | Cyclin-dependent kinase 4 | 1 |
| 20097066 | 10.1016/j.bmcl.2010.01.007 | Aurora kinase A | 1 |
| 20097066 | 10.1016/j.bmcl.2010.01.007 | Unchecked | 1 |
| 20097066 | 10.1016/j.bmcl.2010.01.007 | RAC-alpha serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine