Compound Detail
CHEMBL326961
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CN1CCCN(C(=O)c2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)s2)CC1
Basic Information
| ChEMBL ID | CHEMBL326961 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSZYIQDDYRFXNF-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
2.50
ALogP
8
HBA
3
HBD
122.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.72 | 6.89 | 19.0 | 2 |
| AG1523 CHEMBL614268 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 4.0 | nM | 8.4 | Binding affinity for Cyclin-dependent kinase 4-cyclin D1 | 14698155 |
| Unchecked | IC50 | = | 15.0 | nM | 7.82 | Binding affinity for Cyclin-dependent kinase 4-cyclin E | 14698155 |
| HCT-116 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of HCT116 cellular proliferation | 14698155 |
| AG1523 | IC50 | = | 63.0 | nM | 7.2 | Inhibition of proliferation AG1523 (human fibroblast) cell line. | 14698155 |
| HCT-116 | IC50 | = | 870.0 | nM | 6.06 | 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