Compound Detail
CHEMBL1488279
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COc1ccc(N(CC(=O)Nc2ccccc2C(N)=O)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
Basic Information
| ChEMBL ID | CHEMBL1488279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCKBETBLGGWBGK-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
498.5
MW (Da)
2.84
ALogP
7
HBA
2
HBD
161.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.02
IC50 1 meas. best 4.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.02 | 7.02 | 95.0 | 1 |
| ATP-dependent molecular chaperone HSP82 CHEMBL1293251 | EC50 | 6.5 | 6.5 | 319.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.06 | 4.06 | 87670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 95.0 | nM | 7.02 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... | - |
| ATP-dependent molecular chaperone HSP82 | EC50 | = | 319.0 | nM | 6.5 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... | - |
| Unchecked | IC50 | = | 87670.0 | nM | 4.06 | PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... | - |
Data from ChEMBL 36 via Core Engine