Compound Detail
CHEMBL334285
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O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(C(=O)N4CCNCC4)s3)n[nH]c1-2)NN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL334285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYEKJPYMYWLHSC-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
1.76
ALogP
8
HBA
4
HBD
131.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 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 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.16 | 5.485 | 700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 4.0 | nM | 8.4 | Binding affinity for Cyclin-dependent kinase 4-cyclin D1 | 14698155 |
| Cyclin-dependent kinase 2 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of CDK2 (unknown origin) | 31167153 |
| Unchecked | IC50 | = | 38.0 | nM | 7.42 | Binding affinity for Cyclin-dependent kinase 4-cyclin E | 14698155 |
| HCT-116 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of HCT116 cellular proliferation | 14698155 |
| HCT-116 | IC50 | = | 15400.0 | nM | 4.81 | 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 |
| 31167153 | 10.1016/j.ejmech.2019.05.070 | Cyclin-dependent kinase 4 | 1 |
| 31167153 | 10.1016/j.ejmech.2019.05.070 | Cyclin-dependent kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine