Compound Detail
CHEMBL117259
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CCOC(=O)c1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN4CCN(C)CC4)cccc2-3)s1
Basic Information
| ChEMBL ID | CHEMBL117259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTJUDRSFSYHFMO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
2.81
ALogP
8
HBA
3
HBD
119.7
PSA (Ų)
0.38
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 |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 30.0 | nM | 7.52 | Binding affinity for Cyclin-dependent kinase 4-cyclin D1 | 14698155 |
| Unchecked | IC50 | = | 36.0 | nM | 7.44 | Binding affinity for Cyclin-dependent kinase 4-cyclin E | 14698155 |
| HCT-116 | IC50 | = | 46.0 | nM | 7.34 | Inhibition of HCT116 cellular proliferation | 14698155 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14698155 | 10.1016/j.bmcl.2003.11.008 | HCT-116 | 2 |
| 14698155 | 10.1016/j.bmcl.2003.11.008 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 14698155 | 10.1016/j.bmcl.2003.11.008 | Unchecked | 1 |
| 14698155 | 10.1016/j.bmcl.2003.11.008 | AG1523 | 1 |
Data from ChEMBL 36 via Core Engine