Compound Detail
CHEMBL404335
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Cn1c2cc(SCCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
Basic Information
| ChEMBL ID | CHEMBL404335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKKMGSZIYBJNAZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
520.0
MW (Da)
5.82
ALogP
6
HBA
2
HBD
74.6
PSA (Ų)
0.19
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Wee1-like protein kinase CHEMBL5491 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Wee1-like protein kinase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human Wee1 | 18191399 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 44.0 | nM | 7.36 | Inhibition of Chk1 | 18191399 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Unchecked | 4 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Serine/threonine-protein kinase Chk1 | 2 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Wee1-like protein kinase | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Glycogen synthase kinase-3 beta | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Ribosomal protein S6 kinase beta-1 | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Serine/threonine-protein kinase Sgk1 | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | RAC-alpha serine/threonine-protein kinase | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Protein kinase C alpha type | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | MAP kinase-activated protein kinase 5 | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Ribosomal protein S6 kinase alpha-5 | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | MAP kinase-activated protein kinase 2 | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Ribosomal protein S6 kinase alpha-1 | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Mitogen-activated protein kinase 13 | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Mitogen-activated protein kinase 12 | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Mitogen-activated protein kinase 11 | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Mitogen-activated protein kinase 14 | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Mitogen-activated protein kinase 1 | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine