Compound Detail
CHEMBL4469663
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Basic Information
| ChEMBL ID | CHEMBL4469663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HECPFMSMYZURCE-OAHLLOKOSA-N |
2
Targets
6
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
437.9
MW (Da)
3.19
ALogP
8
HBA
2
HBD
136.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.8 | 7.684 | 1.6 | 5 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 4.81 | 4.81 | 15400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| F | 76.0 | % | Rattus norvegicus |
| T1/2 | 7.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 1.6 | nM | 8.8 | Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human B cells assess... | 30655951 |
| Tyrosine-protein kinase BTK | IC50 | = | 6.2 | nM | 8.21 | Inhibition of full-length human His-tagged BTK expressed in baculovirus expressi... | 30655951 |
| Tyrosine-protein kinase BTK | IC50 | = | 45.0 | nM | 7.35 | Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human whole blood as... | 30655951 |
| Tyrosine-protein kinase BTK | IC50 | = | 92.0 | nM | 7.04 | Inhibition of full-length human C-terminal His6-tagged BTK C481S mutant expresse... | 30655951 |
| Tyrosine-protein kinase BTK | IC50 | = | 95.0 | nM | 7.02 | Inhibition of BTK in human whole blood assessed as reduction in anti-human IgE a... | 30655951 |
| Epidermal growth factor receptor | IC50 | = | 15400.0 | nM | 4.81 | Inhibition of human EGFR cytoplasmic domain expressed in baculovirus expression ... | 30655951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30655951 | 10.1021/acsmedchemlett.8b00461 | Tyrosine-protein kinase BTK | 8 |
| 30655951 | 10.1021/acsmedchemlett.8b00461 | ADMET | 3 |
| 30655951 | 10.1021/acsmedchemlett.8b00461 | Epidermal growth factor receptor | 2 |
| 30655951 | 10.1021/acsmedchemlett.8b00461 | Proto-oncogene tyrosine-protein kinase Src | 1 |
Data from ChEMBL 36 via Core Engine