Compound Detail
CHEMBL271715
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O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCN3CCOCC3)cc2n1CCO
Basic Information
| ChEMBL ID | CHEMBL271715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSGRXSHIXKUPPN-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
550.0
MW (Da)
3.80
ALogP
8
HBA
3
HBD
113.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Wee1-like protein kinase CHEMBL5491 | IC50 | 7.82 | 7.82 | 15.0 | 3 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Wee1-like protein kinase | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human Wee1 | 18191399 |
| Wee1-like protein kinase | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human Wee1 | 18976834 |
| Wee1-like protein kinase | IC50 | = | 15.14 | nM | 7.82 | Inhibition of human Wee1 | 18976834 |
| Cyclin-dependent kinase 1 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of human Cdc2 kinase PY15 phosphorylation in HT29 cells by Western bl... | 18191399 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 290.0 | nM | 6.54 | Inhibition of Chk1 | 18191399 |
| HT-29 | IC50 | = | 530.0 | nM | 6.28 | Inhibition of human Cdc2/cyclin B-mediated histone H1 kinase phosphorylation in ... | 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 |
| 18976834 | 10.1016/j.ejmech.2008.09.027 | Wee1-like protein kinase | 2 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | HT-29 | 2 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Ribosomal protein S6 kinase alpha-1 | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Wee1-like protein kinase | 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 | 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 | No relevant target | 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