Compound Detail
CHEMBL1524829
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Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccc(C)o3)sc2c1.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1524829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUAOYUCADAJOBQ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1623732 |
| Active Moiety | CHEMBL1623732 |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
420.4
MW (Da)
4.88
ALogP
7
HBA
1
HBD
96.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.15
IC50 2 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.15 | 5.66 | 71.0 | 2 |
| ATP-dependent molecular chaperone HSP82 CHEMBL1293251 | EC50 | 6.88 | 5.95 | 131.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.21 | 6.21 | 624.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 5.42 | 5.42 | 3815.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 71.0 | nM | 7.15 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... | - |
| ATP-dependent molecular chaperone HSP82 | EC50 | = | 131.0 | nM | 6.88 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... | - |
| Unchecked | IC50 | = | 624.02 | nM | 6.21 | PubChem BioAssay. Fluorescence-based biochemical high throughput dose response a... | - |
| No relevant target | IC50 | = | 3815.0 | nM | 5.42 | PubChem BioAssay. Counterscreen for molecules that bind rCAG RNA repeats: fluore... | - |
| ATP-dependent molecular chaperone HSP82 | EC50 | = | 9578.0 | nM | 5.02 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... | - |
| Unchecked | EC50 | = | 67521.0 | nM | 4.17 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... | - |
Data from ChEMBL 36 via Core Engine