Compound Detail
CHEMBL4112022
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Basic Information
| ChEMBL ID | CHEMBL4112022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDLDUDKFDXGWAV-HXUWFJFHSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
444.9
MW (Da)
3.48
ALogP
6
HBA
3
HBD
96.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.39
Ki 2 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | Ki | 9.44 | 9.44 | 0.4 | 1 |
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 8.39 | 8.39 | 4.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Ribosomal protein S6 kinase alpha-1 CHEMBL2553 | IC50 | 7.79 | 7.79 | 16.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | Ki | = | 0.36 | nM | 9.44 | Binding affinity to ERK2 (unknown origin) using Ulight-MBP as substrate assessed... | 37736184 |
| Mitogen-activated protein kinase 1 | IC50 | = | 4.04 | nM | 8.39 | Enzymatic Assay: Compounds were tested in an enzymatic assay using human ERK-2 (... | - |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 11.0 | nM | 7.96 | Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrat... | 37736184 |
| Ribosomal protein S6 kinase alpha-1 | IC50 | = | 16.3 | nM | 7.79 | Phosphorylation Assay: HepG2 cells were obtained from ATCC and grown in DMEM sup... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37736184 | 10.1021/acsmedchemlett.3c00142 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 37736184 | 10.1021/acsmedchemlett.3c00142 | Mitogen-activated protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine