Compound Detail
CHEMBL4286628
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Basic Information
| ChEMBL ID | CHEMBL4286628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVWYITFOHJABLV-INIZCTEOSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
1.04
ALogP
8
HBA
3
HBD
125.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | uL/min | Homo sapiens |
| CL | 14.0 | uL/min | Mus musculus |
| CL | 17.0 | uL/min | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 2.2 | nM | 8.66 | Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPA... | 30243592 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human ERG | 30243592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30243592 | 10.1016/j.bmcl.2018.09.018 | ADMET | 5 |
| 30243592 | 10.1016/j.bmcl.2018.09.018 | Tyrosine-protein kinase BTK | 1 |
| 30243592 | 10.1016/j.bmcl.2018.09.018 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine