Compound Detail
CHEMBL5422841
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CNS(=O)(=O)c1ccc(Nc2ncc3ccc(C(=O)N4C[C@@H](OC)[C@@H]4C)nc3n2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL5422841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQLVUBHZJVJLRX-APPDUMDISA-N |
2
Targets
2
Activities
2
Assay Types
8
PK Parameters
6
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
1.67
ALogP
8
HBA
2
HBD
126.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.6
Ki 1 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 9.74 | 9.74 | 0.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5986.37 | ng.hr.mL-1 | Mus musculus |
| CL | 51.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 9.4 | mL.min-1.kg-1 | Homo sapiens |
| CL | 43.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 39.0 | mL.min-1.kg-1 | Mus musculus |
| F | 25.0 | % | Mus musculus |
| Fu | 0.0028 | - | Homo sapiens |
| T1/2 | 0.33 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.18 | nM | 9.74 | Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrat... | 37736184 |
| Unchecked | IC50 | = | 25.0 | nM | 7.6 | 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 | 11 |
| 37736184 | 10.1021/acsmedchemlett.3c00142 | Unchecked | 3 |
| 37736184 | 10.1021/acsmedchemlett.3c00142 | No relevant target | 2 |
| 37736184 | 10.1021/acsmedchemlett.3c00142 | OVCAR-3 | 2 |
| 37736184 | 10.1021/acsmedchemlett.3c00142 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 37736184 | 10.1021/acsmedchemlett.3c00142 | Cyclin-dependent kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine