Compound Detail
CHEMBL5433947
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
CNS(=O)(=O)c1ccc(Nc2ncc3ccc(C(=O)N4C[C@@H](F)C[C@@H]4C)nc3n2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL5433947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOXHSXYTRMSTID-AAEUAGOBSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
2.39
ALogP
7
HBA
2
HBD
117.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.58
Ki 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 56.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 13.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 1.1 | nM | 8.96 | Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrat... | 37736184 |
| Unchecked | IC50 | = | 260.0 | nM | 6.58 | Antiproliferative activity against human OVISE cells assessed as inhibition of c... | 37736184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37736184 | 10.1021/acsmedchemlett.3c00142 | ADMET | 3 |
| 37736184 | 10.1021/acsmedchemlett.3c00142 | Unchecked | 3 |
| 37736184 | 10.1021/acsmedchemlett.3c00142 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
Data from ChEMBL 36 via Core Engine