Compound Detail
CHEMBL1520133
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CN(c1ccccc1)c1ccc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL1520133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQILZURWAUDZSB-OBGWFSINSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
6.38
ALogP
6
HBA
1
HBD
96.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SUMO-activating enzyme CHEMBL2095174 | IC50 | 5.78 | 5.28 | 1650.0 | 2 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.64 | 5.64 | 2271.7 | 1 |
| Cysteine protease ATG4B CHEMBL1741221 | IC50 | 5.37 | 5.37 | 4310.0 | 1 |
| Phospholipase A2 CHEMBL4426 | IC50 | 5.28 | 5.28 | 5310.0 | 1 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 5.27 | 5.27 | 5340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SUMO-activating enzyme | IC50 | = | 1650.0 | nM | 5.78 | PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... | - |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 2271.65 | nM | 5.64 | PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... | - |
| Cysteine protease ATG4B | IC50 | = | 4310.0 | nM | 5.37 | PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i... | - |
| Phospholipase A2 | IC50 | = | 5310.0 | nM | 5.28 | PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ... | - |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 5340.0 | nM | 5.27 | PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... | - |
| SUMO-activating enzyme | IC50 | = | 16760.0 | nM | 4.78 | PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... | - |
Data from ChEMBL 36 via Core Engine