Compound Detail
CHEMBL4560522
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4560522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBYTYXUMXMLDNQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
4.39
ALogP
5
HBA
2
HBD
90.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 4.09 | 4.09 | 82000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine-protein kinase ATM | IC50 | = | 45.0 | nM | 7.35 | Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incub... | 27259031 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of human ERG by electrophysiology assay | 27259031 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 82000.0 | nM | 4.09 | Inhibition of KDR (unknown origin) | 27259031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27259031 | 10.1021/acs.jmedchem.6b00519 | ADMET | 2 |
| 27259031 | 10.1021/acs.jmedchem.6b00519 | Serine-protein kinase ATM | 1 |
| 27259031 | 10.1021/acs.jmedchem.6b00519 | Serine/threonine-protein kinase ATR | 1 |
| 27259031 | 10.1021/acs.jmedchem.6b00519 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 27259031 | 10.1021/acs.jmedchem.6b00519 | No relevant target | 1 |
| 27259031 | 10.1021/acs.jmedchem.6b00519 | Glycogen synthase kinase-3 beta | 1 |
| 27259031 | 10.1021/acs.jmedchem.6b00519 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine