Compound Detail
CHEMBL4084331
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Basic Information
| ChEMBL ID | CHEMBL4084331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPIURQYOZQFOCU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
5.09
ALogP
7
HBA
2
HBD
88.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Tyrosine-protein kinase BTK CHEMBL3259478 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 45.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 42.0 | nM | 7.38 | Inhibition of recombinant human full length His-tagged BTK expressed in baculovi... | 28626519 |
| Tyrosine-protein kinase BTK | IC50 | = | 740.0 | nM | 6.13 | Inhibition of BTK in goat F(ab')2anti-mouse IgM-stimulated Balb/c mouse splenocy... | 28626519 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28626519 | 10.1021/acsmedchemlett.7b00103 | Tyrosine-protein kinase BTK | 2 |
| 28626519 | 10.1021/acsmedchemlett.7b00103 | Rattus norvegicus | 2 |
| 28626519 | 10.1021/acsmedchemlett.7b00103 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine