Compound Detail
CHEMBL460940
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CS(=O)(=O)NC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
Basic Information
| ChEMBL ID | CHEMBL460940 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOAXPKHKQSQJOY-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
511.9
MW (Da)
3.17
ALogP
7
HBA
3
HBD
134.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Wee1-like protein kinase CHEMBL5491 | IC50 | 7.92 | 7.92 | 12.0 | 3 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Wee1-like protein kinase | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphoryl... | 17869387 |
| Wee1-like protein kinase | IC50 | = | 12.02 | nM | 7.92 | Inhibition of human Wee1 | 18976834 |
| Wee1-like protein kinase | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human Wee1 | 18976834 |
| Cyclin-dependent kinase 1 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of Cdc2 Tyr15 phosphorylation in human HT29 cells by Western blot | 17869387 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot ... | 17869387 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17869387 | 10.1016/j.ejmech.2007.07.016 | Unchecked | 7 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | Serine/threonine-protein kinase Chk1 | 2 |
| 18976834 | 10.1016/j.ejmech.2008.09.027 | Wee1-like protein kinase | 2 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | MAP kinase-activated protein kinase 2 | 2 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | Mitogen-activated protein kinase 13 | 1 |
| 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 Sgk1 | 1 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | RAC-alpha serine/threonine-protein kinase | 1 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | 1 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | Protein kinase C alpha type | 1 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | MAP kinase-activated protein kinase 5 | 1 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | Ribosomal protein S6 kinase alpha-5 | 1 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | Ribosomal protein S6 kinase alpha-1 | 1 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | Mitogen-activated protein kinase 12 | 1 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | Mitogen-activated protein kinase 11 | 1 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | Mitogen-activated protein kinase 14 | 1 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | No relevant target | 1 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 17869387 | 10.1016/j.ejmech.2007.07.016 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine