Compound Detail
CHEMBL4101977
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Basic Information
| ChEMBL ID | CHEMBL4101977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFVRNHCFDWIILZ-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
371.8
MW (Da)
4.00
ALogP
4
HBA
3
HBD
82.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.72 | 8.41 | 1.9 | 2 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Tyrosine-protein kinase Tec CHEMBL4246 | IC50 | 6.51 | 6.51 | 306.4 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 4.69 | 4.69 | 20517.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 1.91 | nM | 8.72 | Inhibition of human BTK using KVEKIGEGTYGVVYK as substrate preincubated for 20 m... | 28945083 |
| Tyrosine-protein kinase BTK | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human N-terminal His-tagged BTK expressed in bacmid transfected Sf... | 28945083 |
| Tyrosine-protein kinase Lck | IC50 | = | 44.0 | nM | 7.36 | Inhibition of His-tagged full length recombinant human LCK expressed in baculovi... | 28945083 |
| Tyrosine-protein kinase Tec | IC50 | = | 306.45 | nM | 6.51 | Inhibition of human TEC using poly[Glu:Tyr] as substrate preincubated for 20 min... | 28945083 |
| Mitogen-activated protein kinase 14 | IC50 | = | 20517.0 | nM | 4.69 | 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 | Tyrosine-protein kinase BTK | 4 |
| 28945083 | 10.1021/acs.jmedchem.7b01075 | Tyrosine-protein kinase Lck | 3 |
| 28945083 | 10.1021/acs.jmedchem.7b01075 | Mitogen-activated protein kinase 14 | 1 |
| 28945083 | 10.1021/acs.jmedchem.7b01075 | Tyrosine-protein kinase Tec | 1 |
| 28945083 | 10.1021/acs.jmedchem.7b01075 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine