Compound Detail
CHEMBL4246005
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C/C=C/C(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)c1C
Basic Information
| ChEMBL ID | CHEMBL4246005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQMURFSYVNUKJH-FNORWQNLSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
5.14
ALogP
3
HBA
4
HBD
108.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.92 | 8.57 | 1.2 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 1.2 | nM | 8.92 | Inhibition of recombinant human full-length His-tagged BTK cytoplasmic domain ex... | 30097367 |
| Tyrosine-protein kinase BTK | IC50 | = | 1.2 | nM | 8.92 | Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 1.2 | nM | 8.92 | Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 1.2 | nM | 8.92 | Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 68.0 | nM | 7.17 | Inhibition of BTK in human Ramos cells assessed as reduction in intracellular ca... | 30097367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30097367 | 10.1016/j.bmcl.2018.07.041 | Tyrosine-protein kinase BTK | 2 |
Data from ChEMBL 36 via Core Engine