Compound Detail
CHEMBL4743222
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Basic Information
| ChEMBL ID | CHEMBL4743222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVTZLIYZSDXKAU-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
4.64
ALogP
6
HBA
2
HBD
102.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.01
IC50 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Unchecked CHEMBL612545 | EC50 | 8.01 | 7.775 | 9.7 | 2 |
| Blood CHEMBL613416 | EC50 | 7.18 | 7.18 | 66.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.8 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 1.5 | nM | 8.82 | Inhibition of human recombinant full length N-terminal His6-tagged BTK expressed... | 32527559 |
| Unchecked | EC50 | = | 9.7 | nM | 8.01 | Inhibition of goat anti-human IgM F(ab')-stimulated CD69 cell surface expression... | 32527559 |
| Unchecked | EC50 | = | 29.0 | nM | 7.54 | Inhibition of anti-human alphaIgM-stimulated MIP1beta production in human Ramos ... | 32527559 |
| Blood | EC50 | = | 66.0 | nM | 7.18 | Inhibition of mouse anti-human anti-IgD-stimulated CD69 cell surface expression ... | 32527559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32527559 | 10.1016/j.bmcl.2020.127261 | Unchecked | 2 |
| 32527559 | 10.1016/j.bmcl.2020.127261 | Epidermal growth factor receptor | 1 |
| 32527559 | 10.1016/j.bmcl.2020.127261 | Tyrosine-protein kinase BTK | 1 |
| 32527559 | 10.1016/j.bmcl.2020.127261 | Blood | 1 |
| 32527559 | 10.1016/j.bmcl.2020.127261 | No relevant target | 1 |
| 32527559 | 10.1016/j.bmcl.2020.127261 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine