Compound Detail
CHEMBL4800082
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Basic Information
| ChEMBL ID | CHEMBL4800082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPYXGTMLAFDSFY-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
422.4
MW (Da)
4.64
ALogP
5
HBA
2
HBD
93.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.82
IC50 1 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.82 | 6.82 | 152.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.533 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 4.7 | nM | 8.33 | Inhibition of human recombinant full length N-terminal His6-tagged BTK expressed... | 32527559 |
| Unchecked | EC50 | = | 152.0 | nM | 6.82 | Inhibition of anti-human alphaIgM-stimulated MIP1beta production in human Ramos ... | 32527559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32527559 | 10.1016/j.bmcl.2020.127261 | Unchecked | 3 |
| 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