Compound Detail
CHEMBL3192969
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O=C(Cn1c2ccccc2c(=O)c2ccccc21)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCCC1
Basic Information
| ChEMBL ID | CHEMBL3192969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYRMQOBLCPDLEU-RDRPBHBLSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
4.59
ALogP
7
HBA
1
HBD
109.8
PSA (Ų)
0.18
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-tyrosine kinase 2-beta CHEMBL5469 | IC50 | 5.71 | 5.71 | 1943.0 | 1 |
| SUMO-activating enzyme CHEMBL2095174 | IC50 | 5.21 | 4.905 | 6120.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-tyrosine kinase 2-beta | IC50 | = | 1943.0 | nM | 5.71 | PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response bioche... | - |
| SUMO-activating enzyme | IC50 | = | 6120.0 | nM | 5.21 | PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... | - |
| SUMO-activating enzyme | IC50 | = | 24940.0 | nM | 4.6 | PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... | - |
Data from ChEMBL 36 via Core Engine