Compound Detail
CHEMBL114053
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CCN1CCCN(C(=O)c2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)s2)CC1
Basic Information
| ChEMBL ID | CHEMBL114053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTFJMKJTQLEWMB-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
2.89
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 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.48 | 6.315 | 33.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 7.0 | nM | 8.15 | Binding affinity for Cyclin-dependent kinase 4-cyclin D1 | 14698155 |
| Unchecked | IC50 | = | 14.0 | nM | 7.85 | Binding affinity for Cyclin-dependent kinase 4-cyclin E | 14698155 |
| HCT-116 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of HCT116 cellular proliferation | 14698155 |
| HCT-116 | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of HCT116 cell proliferation in the presence of human serum albumin a... | 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