Compound Detail
CHEMBL4515024
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Basic Information
| ChEMBL ID | CHEMBL4515024 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJRJVMQHWURUDF-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
4.11
ALogP
6
HBA
2
HBD
93.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.68
Ki 1 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.68 | 7.93 | 2.1 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 6.11 | 6.11 | 780.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 777.0 | 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 | = | 2.1 | nM | 8.68 | Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) e... | 31368705 |
| Tyrosine-protein kinase BTK | IC50 | = | 66.0 | nM | 7.18 | Inhibition of BTK in human PBMC cells assessed as reduction in anti-IgM-stimulat... | 31368705 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 780.0 | nM | 6.11 | Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by... | 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 | No relevant target | 1 |
| 31368705 | 10.1021/acs.jmedchem.9b00794 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine