Compound Detail
CHEMBL517744
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Basic Information
| ChEMBL ID | CHEMBL517744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRJZVKWSZFBVPH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
463.9
MW (Da)
3.63
ALogP
6
HBA
3
HBD
94.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Wee1-like protein kinase CHEMBL5491 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot ... | 17869387 |
| Wee1-like protein kinase | IC50 | = | 58.0 | nM | 7.24 | Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphoryl... | 17869387 |
| Cyclin-dependent kinase 1 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of Cdc2 Tyr15 phosphorylation in human HT29 cells by Western blot | 17869387 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17869387 | 10.1016/j.ejmech.2007.07.016 | Wee1-like protein kinase | 1 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | Serine/threonine-protein kinase Chk1 | 1 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | Unchecked | 1 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | No relevant target | 1 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | Cyclin-dependent kinase 1 | 1 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine