Compound Detail
CHEMBL1564047
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COc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccc(C)cc2)C3c2cccnc2)cc1
Basic Information
| ChEMBL ID | CHEMBL1564047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSUWMBZBCCMWDG-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
6.69
ALogP
8
HBA
1
HBD
79.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.27
IC50 1 meas. best 4.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ephrin type-A receptor 4 CHEMBL1293259 | IC50 | 4.98 | 4.98 | 10400.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.27 | 4.27 | 53849.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.03 | 4.03 | 92600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ephrin type-A receptor 4 | IC50 | = | 10400.0 | nM | 4.98 | PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of... | - |
| Unchecked | EC50 | = | 53849.0 | nM | 4.27 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... | - |
| NON-PROTEIN TARGET | EC50 | = | 92600.0 | nM | 4.03 | PUBCHEM_BIOASSAY: High Throughput Screen for Inhibitors of ER Stress-induced Cel... | - |
Data from ChEMBL 36 via Core Engine