Compound Detail
CHEMBL604712
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Basic Information
| ChEMBL ID | CHEMBL604712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXBKFUBBGBWPCJ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
376.4
MW (Da)
3.56
ALogP
3
HBA
2
HBD
78.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.44 | 5.44 | 3630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 60.0 | nM | 7.22 | Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintill... | 20153204 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of CDK2/cyclin E by scintillation proximity assay | 20153204 |
| Cyclin-dependent kinase 5/CDK5 activator 1 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of CDK5/p25 by scintillation proximity assay | 20153204 |
| A2780 | IC50 | = | 310.0 | nM | 6.51 | Antiproliferative activity against human A2780 cells after 72 hrs by fluorescenc... | 20153204 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of CDK1/cyclin B | 20153204 |
| Glycogen synthase kinase-3 beta | IC50 | = | 3630.0 | nM | 5.44 | Inhibition of GSK3-beta by scintillation proximity assay | 20153204 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20153204 | 10.1016/j.bmc.2010.01.042 | A2780 | 5 |
| 20153204 | 10.1016/j.bmc.2010.01.042 | Unchecked | 5 |
| 20153204 | 10.1016/j.bmc.2010.01.042 | No relevant target | 2 |
| 20153204 | 10.1016/j.bmc.2010.01.042 | cAMP-dependent protein kinase catalytic subunit alpha | 1 |
| 20153204 | 10.1016/j.bmc.2010.01.042 | Tyrosine-protein kinase JAK2 | 1 |
| 20153204 | 10.1016/j.bmc.2010.01.042 | Mast/stem cell growth factor receptor Kit | 1 |
| 20153204 | 10.1016/j.bmc.2010.01.042 | RAC-alpha serine/threonine-protein kinase | 1 |
| 20153204 | 10.1016/j.bmc.2010.01.042 | MAP kinase-activated protein kinase 2 | 1 |
| 20153204 | 10.1016/j.bmc.2010.01.042 | Hepatocyte growth factor receptor | 1 |
| 20153204 | 10.1016/j.bmc.2010.01.042 | Serine/threonine-protein kinase Nek6 | 1 |
| 20153204 | 10.1016/j.bmc.2010.01.042 | Serine/threonine-protein kinase PAK 4 | 1 |
| 20153204 | 10.1016/j.bmc.2010.01.042 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | 1 |
| 20153204 | 10.1016/j.bmc.2010.01.042 | Tyrosine-protein kinase ABL1 | 1 |
| 20153204 | 10.1016/j.bmc.2010.01.042 | Protein kinase C alpha type | 1 |
| 20153204 | 10.1016/j.bmc.2010.01.042 | Serine/threonine-protein kinase PLK1 | 1 |
| 20153204 | 10.1016/j.bmc.2010.01.042 | Serine/threonine-protein kinase PLK2 | 1 |
| 20153204 | 10.1016/j.bmc.2010.01.042 | Mitogen-activated protein kinase 14 | 1 |
| 20153204 | 10.1016/j.bmc.2010.01.042 | Proto-oncogene tyrosine-protein kinase receptor Ret | 1 |
| 20153204 | 10.1016/j.bmc.2010.01.042 | High affinity nerve growth factor receptor | 1 |
| 20153204 | 10.1016/j.bmc.2010.01.042 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine