Compound Detail
CHEMBL3979322
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CN1CCN(c2ccccc2CNC(=O)c2ccc(F)c(NC(=O)c3cnc4cc(-c5ccnn5C)ccn34)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL3979322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGVCCQWKRNIKPZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
566.6
MW (Da)
3.81
ALogP
8
HBA
2
HBD
99.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Platelet-derived growth factor receptor alpha CHEMBL2007 | IC50 | 9.74 | 9.74 | 0.2 | 1 |
| Platelet-derived growth factor receptor beta CHEMBL4125 | IC50 | 8.04 | 8.04 | 9.2 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Platelet-derived growth factor receptor alpha | IC50 | = | 0.18 | nM | 9.74 | Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in... | 27502700 |
| Platelet-derived growth factor receptor beta | IC50 | = | 9.2 | nM | 8.04 | Inhibition of PDGFR-beta driven proliferation of rat A10 cells after 68 hrs in p... | 27502700 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of human ERG | 27502700 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27502700 | 10.1021/acs.jmedchem.6b00703 | ADMET | 4 |
| 27502700 | 10.1021/acs.jmedchem.6b00703 | Rattus norvegicus | 3 |
| 27502700 | 10.1021/acs.jmedchem.6b00703 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 27502700 | 10.1021/acs.jmedchem.6b00703 | No relevant target | 1 |
| 27502700 | 10.1021/acs.jmedchem.6b00703 | Platelet-derived growth factor receptor beta | 1 |
| 27502700 | 10.1021/acs.jmedchem.6b00703 | Platelet-derived growth factor receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine