Compound Detail
CHEMBL1462003
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Cc1ccccc1NC(=O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL1462003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BESWULOOWADLPK-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
442.4
MW (Da)
5.96
ALogP
6
HBA
2
HBD
127.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.03
IC50 1 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.03 | 6.03 | 937.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 5.02 | 5.02 | 9630.0 | 1 |
| Beta-galactosidase CHEMBL1293264 | EC50 | 4.95 | 4.95 | 11300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 937.0 | nM | 6.03 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| Kappa-type opioid receptor | IC50 | = | 9630.0 | nM | 5.02 | PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... | - |
| Beta-galactosidase | EC50 | = | 11300.0 | nM | 4.95 | PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzym... | - |
Data from ChEMBL 36 via Core Engine