Compound Detail
CHEMBL3195322
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Basic Information
| ChEMBL ID | CHEMBL3195322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYQUEZDYUXWBTP-WOJGMQOQSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
3.41
ALogP
6
HBA
3
HBD
109.0
PSA (Ų)
0.29
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.11
IC50 3 meas. best 6.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | IC50 | 6.63 | 6.185 | 233.0 | 2 |
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | EC50 | 6.11 | 6.11 | 780.0 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 5.98 | 5.98 | 1052.0 | 1 |
| Heat shock factor protein 1 CHEMBL5313 | EC50 | 4.96 | 4.96 | 11002.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 4.92 | 4.92 | 11900.0 | 1 |
| Hexokinase HKDC1 CHEMBL1741200 | EC50 | 4.58 | 4.58 | 26500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | IC50 | = | 233.0 | nM | 6.63 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Nucleotide-binding oligomerization domain-containing protein 2 | EC50 | = | 780.0 | nM | 6.11 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Signal transducer and activator of transcription 3 | IC50 | = | 1052.0 | nM | 5.98 | PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (C... | - |
| HEK293 | IC50 | = | 1824.75 | nM | 5.74 | PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... | - |
| Heat shock factor protein 1 | EC50 | = | 11002.0 | nM | 4.96 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... | - |
| HEK293 | EC50 | = | 11900.0 | nM | 4.92 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Hexokinase HKDC1 | EC50 | = | 26500.0 | nM | 4.58 | PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30523084 | 10.1126/science.aat9446 | Plasmodium berghei | 4 |
| 30523084 | 10.1126/science.aat9446 | HepG2-CD81 | 2 |
Data from ChEMBL 36 via Core Engine