Compound Detail
CHEMBL433959
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Basic Information
| ChEMBL ID | CHEMBL433959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXYGBCHGOVEYQM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
463.8
MW (Da)
5.23
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 30.0 | nM | 7.52 | Inhibition of Cyclin-dependent kinase 2-cyclin E | 15537345 |
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 410.0 | nM | 6.39 | Inhibition of Cyclin-dependent kinase 1-cyclin B | 15537345 |
| HCT-116 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of human colon carcinoma cell (HCT116) proliferation | 15537345 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of Cyclin-dependent kinase 4-cyclin D1 | 15537345 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15537345 | 10.1021/jm020455u | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 15537345 | 10.1021/jm020455u | Cyclin-dependent kinase 2/cyclin E | 1 |
| 15537345 | 10.1021/jm020455u | Cyclin-dependent kinase 1/cyclin B | 1 |
| 15537345 | 10.1021/jm020455u | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine