Compound Detail
CHEMBL448316
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL448316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQTJEZMOBVVNAD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
367.3
MW (Da)
1.56
ALogP
4
HBA
4
HBD
98.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 71.0 | 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 | = | 750.0 | nM | 6.12 | Inhibition of CDK2/Cyclin A by radiometric assay | 18656911 |
| CDK2/Cyclin A2 | IC50 | = | 750.0 | nM | 6.12 | Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagge... | 30091915 |
| HCT-116 | IC50 | = | 910.0 | nM | 6.04 | 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 | 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