Compound Detail
CHEMBL440411
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Basic Information
| ChEMBL ID | CHEMBL440411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUIXUTVIIOVVHV-BGBJRWHRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
357.4
MW (Da)
1.90
ALogP
6
HBA
4
HBD
128.1
PSA (Ų)
0.27
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Cyclin-dependent kinase 5 activator 1 CHEMBL2783 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of Cdk1 | 18077363 |
| Cyclin-dependent kinase 5 activator 1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of Cdk5 | 18077363 |
| Glycogen synthase kinase-3 beta | IC50 | = | 80.0 | nM | 7.1 | Inhibition of GSK3-beta | 18077363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18077363 | 10.1073/pnas.0708800104 | Serine/threonine-protein kinase 26 | 2 |
| 18077363 | 10.1073/pnas.0708800104 | Ribosomal protein S6 kinase alpha-3 | 2 |
| 18824607 | 10.1128/aac.00903-08 | ADMET | 2 |
| 18077363 | 10.1073/pnas.0708800104 | Glycogen synthase kinase-3 beta | 2 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type II subunit delta | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Dual specificity protein kinase CLK1 | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Serine/threonine-protein kinase Chk2 | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Serine/threonine-protein kinase 25 | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Cyclin-dependent kinase 6 | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Cyclin-dependent kinase 2 | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase kinase 2 | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type IV | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type II subunit gamma | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type II subunit beta | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type II subunit alpha | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type 1G | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type 1D | 1 |
| 18077363 | 10.1073/pnas.0708800104 | 5'-AMP-activated protein kinase catalytic subunit alpha-2 | 1 |
| 18824607 | 10.1128/aac.00903-08 | Toxoplasma gondii | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Cyclin-dependent kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine