Compound Detail
CHEMBL255427
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Cn1c2cc(OCCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
Basic Information
| ChEMBL ID | CHEMBL255427 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJIUAJVZBGNRFY-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
504.0
MW (Da)
5.11
ALogP
6
HBA
2
HBD
83.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Wee1-like protein kinase CHEMBL5491 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.64 | 6.575 | 230.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of Chk1 | 18191399 |
| Cyclin-dependent kinase 1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human Cdc2 kinase PY15 phosphorylation in HT29 cells by Western bl... | 18191399 |
| Wee1-like protein kinase | IC50 | = | 75.0 | nM | 7.12 | Inhibition of human Wee1 | 18191399 |
| HT-29 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of human Cdc2/cyclin B-mediated histone H1 kinase phosphorylation in ... | 18191399 |
| HT-29 | IC50 | = | 310.0 | nM | 6.51 | Cytotoxicity against human HT29 cells after 72 hrs | 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 | HT-29 | 3 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Serine/threonine-protein kinase Chk1 | 2 |
| 23665139 | 10.1016/j.bmc.2013.04.020 | Escherichia coli | 2 |
| 23665139 | 10.1016/j.bmc.2013.04.020 | Unchecked | 2 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Mitogen-activated protein kinase 1 | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Cyclin-dependent kinase 1 | 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 11 | 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 13 | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Ribosomal protein S6 kinase alpha-1 | 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-5 | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | MAP kinase-activated protein kinase 5 | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | Protein kinase C alpha type | 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 | RAC-alpha serine/threonine-protein kinase | 1 |
| 18191399 | 10.1016/j.bmcl.2007.12.046 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine