Compound Detail
CHEMBL1587683
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COc1ccc(OC)c(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1
Basic Information
| ChEMBL ID | CHEMBL1587683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBOVAJABGWDCAP-UHFFFAOYSA-N |
5
Targets
5
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
460.4
MW (Da)
4.53
ALogP
8
HBA
1
HBD
115.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.34
IC50 1 meas. best 5.28
Ki 1 meas. best 4.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.34 | 7.34 | 46.0 | 1 |
| NS3 CHEMBL1293269 | IC50 | 5.28 | 5.28 | 5287.0 | 1 |
| ATP-dependent molecular chaperone HSP82 CHEMBL1293251 | EC50 | 4.67 | 4.67 | 21596.0 | 1 |
| Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 CHEMBL2095163 | EC50 | 4.44 | 4.44 | 36050.0 | 1 |
| fMet-Leu-Phe receptor CHEMBL3359 | Ki | 4.44 | 4.44 | 36600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 46.0 | nM | 7.34 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... | - |
| NS3 | IC50 | = | 5287.0 | nM | 5.28 | PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... | - |
| ATP-dependent molecular chaperone HSP82 | EC50 | = | 21596.0 | nM | 4.67 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... | - |
| Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 | EC50 | = | 36050.0 | nM | 4.44 | PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening as... | - |
| fMet-Leu-Phe receptor | Ki | = | 36600.0 | nM | 4.44 | PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands a... | - |
Data from ChEMBL 36 via Core Engine