Compound Detail
CHEMBL1995078
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O=C(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL1995078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKVAIMNHXSOFMF-FCDQGJHFSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
482.2
MW (Da)
4.11
ALogP
6
HBA
0
HBD
131.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.56
EC50 1 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.86 | 5.86 | 1391.0 | 1 |
| Protein skinhead-1 CHEMBL2146298 | IC50 | 5.56 | 5.055 | 2780.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 1391.0 | nM | 5.86 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| Protein skinhead-1 | IC50 | = | 2780.0 | nM | 5.56 | PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluores... | - |
| Protein skinhead-1 | IC50 | = | 28300.0 | nM | 4.55 | PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluore... | - |
Data from ChEMBL 36 via Core Engine