Compound Detail
CHEMBL4100228
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Basic Information
| ChEMBL ID | CHEMBL4100228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHCJFEFQZWRVRD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
317.8
MW (Da)
3.46
ALogP
4
HBA
3
HBD
79.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 6.86 | 6.86 | 137.0 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 6.28 | 6.28 | 526.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 5.05 | 5.05 | 8815.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 137.0 | nM | 6.86 | Inhibition of His-tagged full length recombinant human LCK expressed in baculovi... | 28945083 |
| Tyrosine-protein kinase BTK | IC50 | = | 526.0 | nM | 6.28 | Inhibition of human N-terminal His-tagged BTK expressed in bacmid transfected Sf... | 28945083 |
| Mitogen-activated protein kinase 14 | IC50 | = | 8815.0 | nM | 5.05 | Inhibition of human N-terminal His-tagged p38alpha expressed in Escherichia coli... | 28945083 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28945083 | 10.1021/acs.jmedchem.7b01075 | Mitogen-activated protein kinase 14 | 1 |
| 28945083 | 10.1021/acs.jmedchem.7b01075 | Tyrosine-protein kinase BTK | 1 |
| 28945083 | 10.1021/acs.jmedchem.7b01075 | Tyrosine-protein kinase Lck | 1 |
Data from ChEMBL 36 via Core Engine