Compound Detail
CHEMBL332712
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O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(C(=O)N4CCCCCC4)s3)n[nH]c1-2)NN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL332712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUYLMRPURJKRHR-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
3.73
ALogP
7
HBA
3
HBD
119.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.28 | 6.18 | 53.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 17.0 | nM | 7.77 | Binding affinity for Cyclin-dependent kinase 4-cyclin D1 | 14698155 |
| Unchecked | IC50 | = | 23.0 | nM | 7.64 | Binding affinity for Cyclin-dependent kinase 4-cyclin E | 14698155 |
| HCT-116 | IC50 | = | 53.0 | nM | 7.28 | Inhibition of HCT116 cellular proliferation | 14698155 |
| HCT-116 | IC50 | = | 8325.0 | nM | 5.08 | 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