Compound Detail
CHEMBL5198054
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Basic Information
| ChEMBL ID | CHEMBL5198054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDENQIQQYWYTPO-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
3.31
ALogP
7
HBA
2
HBD
118.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.75 | 7.0133 | 18.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 18.0 | nM | 7.75 | Inhibition of His-tagged full-length recombinant wild-type human BTK (Ala2 to Se... | 35594541 |
| Tyrosine-protein kinase BTK | IC50 | = | 207.0 | nM | 6.68 | Inhibition of BTK T474I mutant (unknown origin) expressed in baculovirus infecte... | 35594541 |
| Tyrosine-protein kinase BTK | IC50 | = | 247.0 | nM | 6.61 | Inhibition of BTK C481S mutant (unknown origin) expressed in baculovirus infecte... | 35594541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35594541 | 10.1021/acs.jmedchem.2c00030 | Tyrosine-protein kinase BTK | 5 |
Data from ChEMBL 36 via Core Engine