Compound Detail
CHEMBL1583552
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Br.N=c1n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL1583552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYZVDFZBLAUSMR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1625265 |
| Active Moiety | CHEMBL1625265 |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
420.9
MW (Da)
4.42
ALogP
6
HBA
1
HBD
93.9
PSA (Ų)
0.28
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.71
IC50 2 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endoribonuclease toxin MazF CHEMBL1795096 | EC50 | 5.71 | 5.71 | 1930.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.28 | 5.2167 | 5284.0 | 3 |
| X-box-binding protein 1 CHEMBL1741176 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| DNA damage-inducible transcript 3 protein CHEMBL2146304 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endoribonuclease toxin MazF | EC50 | = | 1930.0 | nM | 5.71 | PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activ... | - |
| Unchecked | EC50 | = | 5284.0 | nM | 5.28 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| Unchecked | EC50 | = | 5381.0 | nM | 5.27 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| Unchecked | EC50 | = | 7870.0 | nM | 5.1 | PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators... | - |
| X-box-binding protein 1 | IC50 | = | 10000.0 | nM | 5.0 | PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... | - |
| DNA damage-inducible transcript 3 protein | IC50 | = | 10000.0 | nM | 5.0 | PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... | - |
Data from ChEMBL 36 via Core Engine