Compound Detail
CHEMBL5188750
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Basic Information
| ChEMBL ID | CHEMBL5188750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDDKIYKERBDZEJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
3.77
ALogP
5
HBA
0
HBD
66.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.36 | 9.36 | 0.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 809.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 3680.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.11 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.44 | nM | 9.36 | Inhibition of BTK (unknown origin) | 35041943 |
| Unchecked | IC50 | = | 300.0 | nM | 6.52 | Inhibition of CD69 expression on CD19 positive B cells in anti-IgD stimulated hu... | 35041943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35041943 | 10.1016/j.bmcl.2022.128549 | Tyrosine-protein kinase BTK | 3 |
| 35041943 | 10.1016/j.bmcl.2022.128549 | ADMET | 3 |
| 35041943 | 10.1016/j.bmcl.2022.128549 | Unchecked | 1 |
| 35041943 | 10.1016/j.bmcl.2022.128549 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine