Compound Detail
CHEMBL1442698
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Basic Information
| ChEMBL ID | CHEMBL1442698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFDQYYVFVKIRDR-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
4.84
ALogP
5
HBA
0
HBD
43.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.52
IC50 1 meas. best 5.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | IC50 | 5.78 | 5.78 | 1680.0 | 1 |
| Beta-galactosidase CHEMBL1293264 | EC50 | 5.52 | 5.52 | 3025.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 1680.0 | nM | 5.78 | PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... | - |
| Beta-galactosidase | EC50 | = | 3025.0 | nM | 5.52 | PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzym... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4513161 | Pseudomonas aeruginosa | 2 |
| - | 10.6019/CHEMBL4513161 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513161 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513161 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513161 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513161 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513161 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513161 | Erythrocyte | 1 |
| - | 10.6019/CHEMBL4513161 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine