Compound Detail
CHEMBL4782313
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Basic Information
| ChEMBL ID | CHEMBL4782313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOXKTYDQFDMUQB-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
447.6
MW (Da)
4.51
ALogP
6
HBA
2
HBD
88.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.7 | 8.08 | 0.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.0 | % | Rattus norvegicus |
| Fu | 0.002 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.2 | nM | 9.7 | Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed... | 32696648 |
| Tyrosine-protein kinase BTK | IC50 | = | 350.0 | nM | 6.46 | Inhibition of BTK in human whole blood assessed as reduction in BTK phosphorylat... | 32696648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32696648 | 10.1021/acs.jmedchem.0c00702 | ADMET | 4 |
| 32696648 | 10.1021/acs.jmedchem.0c00702 | Tyrosine-protein kinase BTK | 3 |
| 32696648 | 10.1021/acs.jmedchem.0c00702 | No relevant target | 3 |
Data from ChEMBL 36 via Core Engine