Compound Detail
CHEMBL1486739
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Basic Information
| ChEMBL ID | CHEMBL1486739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFPBMCYGOUABQS-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
385.5
MW (Da)
5.16
ALogP
5
HBA
2
HBD
67.3
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.67
IC50 2 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thioredoxin glutathione reductase CHEMBL6110 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.67 | 5.14 | 2153.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.14 | 5.14 | 7234.0 | 1 |
| Streptokinase A CHEMBL1293228 | EC50 | 4.9 | 4.9 | 12492.0 | 1 |
| Streptococcus sp. 'group A' CHEMBL612389 | EC50 | 4.84 | 4.84 | 14303.0 | 1 |
| Streptococcus CHEMBL612313 | EC50 | 4.26 | 4.26 | 54887.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thioredoxin glutathione reductase | IC50 | = | 130.0 | nM | 6.89 | Inhibition of Schistosoma mansoni thioredoxin glutathione reductase incubated fo... | 33479649 |
| Unchecked | EC50 | = | 2153.0 | nM | 5.67 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| Unchecked | IC50 | = | 7234.0 | nM | 5.14 | PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... | - |
| Streptokinase A | EC50 | = | 12492.0 | nM | 4.9 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Streptococcus sp. 'group A' | EC50 | = | 14303.0 | nM | 4.84 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Unchecked | EC50 | = | 24704.0 | nM | 4.61 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... | - |
| Streptococcus | EC50 | = | 54887.0 | nM | 4.26 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33479649 | 10.1039/D0MD00062K | Schistosoma mansoni | 3 |
| 33479649 | 10.1039/D0MD00062K | Thioredoxin glutathione reductase | 1 |
| 33479649 | 10.1039/D0MD00062K | Schistosoma japonicum | 1 |
Data from ChEMBL 36 via Core Engine