Compound Detail
CHEMBL4528630
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Basic Information
| ChEMBL ID | CHEMBL4528630 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAQFCZKQAZVCPE-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
5.43
ALogP
6
HBA
2
HBD
99.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.54 | 8.27 | 2.9 | 2 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 277.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 2.9 | nM | 8.54 | Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) e... | 31368705 |
| Tyrosine-protein kinase BTK | IC50 | = | 9.9 | nM | 8.0 | Inhibition of BTK in human PBMC cells assessed as reduction in anti-IgM-stimulat... | 31368705 |
| Epidermal growth factor receptor | IC50 | = | 78.0 | nM | 7.11 | Inhibition of N-terminal GST-tagged human EGFR (696 to end aminoacids) expressed... | 31368705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31368705 | 10.1021/acs.jmedchem.9b00794 | ADMET | 3 |
| 31368705 | 10.1021/acs.jmedchem.9b00794 | Tyrosine-protein kinase BTK | 2 |
| 31368705 | 10.1021/acs.jmedchem.9b00794 | Epidermal growth factor receptor | 1 |
| 31368705 | 10.1021/acs.jmedchem.9b00794 | Unchecked | 1 |
| 31368705 | 10.1021/acs.jmedchem.9b00794 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31368705 | 10.1021/acs.jmedchem.9b00794 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine