Compound Detail
CHEMBL4848845
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Basic Information
| ChEMBL ID | CHEMBL4848845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGMZTABBCRAQKE-HNNXBMFYSA-N |
2
Targets
4
Activities
2
Assay Types
9
PK Parameters
4
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
3.77
ALogP
8
HBA
3
HBD
114.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.43
EC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749 | IC50 | 10.43 | 9.4433 | 0.0 | 3 |
| Unchecked CHEMBL612545 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 52.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 2452.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 56.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2057.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 9.0 | % | Mus musculus |
| MRT | 0.33 | hr | Mus musculus |
| MRT | 0.5 | hr | Rattus norvegicus |
| Vd | 1.0 | L.kg-1 | Mus musculus |
| Vd | 1.8 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 1 | IC50 | = | 0.037 | nM | 10.43 | Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr ... | 33859804 |
| Mitogen-activated protein kinase kinase kinase kinase 1 | IC50 | = | 0.04 | nM | 10.4 | Inhibition of human HPK1 catalytic domain (1 to 346 residues) using His-tagged S... | 37465291 |
| Unchecked | EC50 | = | 12.0 | nM | 7.92 | Antiinflammatory activity in human PBMC assessed as reduction in IL-2 production... | 33859804 |
| Mitogen-activated protein kinase kinase kinase kinase 1 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of HPK1 in human PBMC assessed as inhibition of SLP76 phosphorylation... | 33859804 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33859804 | 10.1021/acsmedchemlett.1c00096 | ADMET | 10 |
| 33859804 | 10.1021/acsmedchemlett.1c00096 | Unchecked | 4 |
| 33859804 | 10.1021/acsmedchemlett.1c00096 | Mitogen-activated protein kinase kinase kinase kinase 1 | 2 |
| 37465291 | 10.1021/acsmedchemlett.3c00249 | Mitogen-activated protein kinase kinase kinase kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine