Compound Detail
CHEMBL456963
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Basic Information
| ChEMBL ID | CHEMBL456963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJHVXBPCYTULDM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
3.00
ALogP
3
HBA
3
HBD
86.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 65.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of CDK2/Cyclin A by radiometric assay | 18656911 |
| CDK2/Cyclin A2 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagge... | 30091915 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 55.0 | nM | 7.26 | Inhibition of CDK1/Cyclin B by radiometric assay | 18656911 |
| HCT-116 | IC50 | = | 550.0 | nM | 6.26 | Antiproliferative activity against human HCT116 cells assessed as cell viability... | 18656911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18656911 | 10.1021/jm800382h | Cyclin-dependent kinase 2 | 1 |
| 18656911 | 10.1021/jm800382h | HCT-116 | 1 |
| 18656911 | 10.1021/jm800382h | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 18656911 | 10.1021/jm800382h | Mus musculus | 1 |
| 30091915 | 10.1021/acs.jmedchem.8b00669 | Unchecked | 1 |
| 30091915 | 10.1021/acs.jmedchem.8b00669 | CDK2/Cyclin A2 | 1 |
Data from ChEMBL 36 via Core Engine