Compound Detail
CHEMBL1734544
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COc1ccc(C(C)=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL1734544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGXVFKLVFKBFRR-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
3.95
ALogP
9
HBA
3
HBD
169.5
PSA (Ų)
0.21
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.41
IC50 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein CHEMBL3885546 | IC50 | 6.12 | 6.12 | 754.0 | 1 |
| Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein CHEMBL3885546 | EC50 | 4.41 | 4.41 | 38600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein | IC50 | = | 754.0 | nM | 6.12 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule ant... | - |
| Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein | EC50 | = | 38600.0 | nM | 4.41 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule ago... | - |
Data from ChEMBL 36 via Core Engine