Compound Detail
CHEMBL1461216
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O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c1
Basic Information
| ChEMBL ID | CHEMBL1461216 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFJXGNDCJKJBPA-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
438.4
MW (Da)
3.42
ALogP
8
HBA
4
HBD
184.9
PSA (Ų)
0.26
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 6.34 | 6.34 | 456.0 | 1 |
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 6.29 | 6.29 | 509.0 | 1 |
| Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098 | IC50 | 5.99 | 5.99 | 1027.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628 | IC50 | 5.7 | 5.7 | 1980.0 | 1 |
| Eukaryotic translation initiation factor 4H CHEMBL1293274 | IC50 | 5.11 | 5.11 | 7710.0 | 1 |
| Polyadenylate-binding protein 1 CHEMBL1293286 | IC50 | 5.05 | 5.05 | 8960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 456.0 | nM | 6.34 | PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P... | - |
| Dual specificity protein phosphatase 3 | IC50 | = | 509.0 | nM | 6.29 | PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P... | - |
| Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 | IC50 | = | 1027.0 | nM | 5.99 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ... | - |
| Tyrosine-protein phosphatase non-receptor type 5 | IC50 | = | 1980.0 | nM | 5.7 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o... | - |
| Eukaryotic translation initiation factor 4H | IC50 | = | 7710.0 | nM | 5.11 | PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of... | - |
| Polyadenylate-binding protein 1 | IC50 | = | 8960.0 | nM | 5.05 | PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of... | - |
Data from ChEMBL 36 via Core Engine