Compound Detail
CHEMBL4868487
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Basic Information
| ChEMBL ID | CHEMBL4868487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GECWYEGIHOUDQU-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
9
PK Parameters
4
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
3.06
ALogP
7
HBA
3
HBD
105.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.06
EC50 1 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749 | IC50 | 9.06 | 7.675 | 0.9 | 2 |
| Unchecked CHEMBL612545 | EC50 | 6.65 | 6.65 | 226.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 46.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 2532.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 19.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 415.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.07 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.011 | mL.min-1.kg-1 | Homo sapiens |
| F | 17.0 | % | Mus musculus |
| MRT | 1.2 | hr | Mus musculus |
| MRT | 2.1 | hr | 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 | = | 0.88 | nM | 9.06 | Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr ... | 33859804 |
| Unchecked | EC50 | = | 226.0 | nM | 6.65 | Antiinflammatory activity in human PBMC assessed as reduction in IL-2 production... | 33859804 |
| Mitogen-activated protein kinase kinase kinase kinase 1 | IC50 | = | 517.0 | nM | 6.29 | 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 |
| 33859804 | 10.1021/acsmedchemlett.1c00096 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine