Compound Detail
CHEMBL117647
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CN(C)C1CCCN(C(=O)c2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)s2)C1
Basic Information
| ChEMBL ID | CHEMBL117647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLGCSLMBLWDVMC-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
2.88
ALogP
8
HBA
3
HBD
122.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.73 | 5.83 | 188.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 13.0 | nM | 7.89 | Binding affinity for Cyclin-dependent kinase 4-cyclin D1 | 14698155 |
| Unchecked | IC50 | = | 24.0 | nM | 7.62 | Binding affinity for Cyclin-dependent kinase 4-cyclin E | 14698155 |
| HCT-116 | IC50 | = | 188.0 | nM | 6.73 | Inhibition of HCT116 cellular proliferation | 14698155 |
| HCT-116 | IC50 | = | 11825.0 | nM | 4.93 | Inhibition of cellular proliferation of HCT116 cell line in the presence of huma... | 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