Compound Detail
CHEMBL1939337
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Basic Information
| ChEMBL ID | CHEMBL1939337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULEFBGMSKLBBKF-UHFFFAOYSA-N |
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
422.4
MW (Da)
4.45
ALogP
5
HBA
4
HBD
89.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | IC50 | 6.26 | 6.26 | 545.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.5 | 4.455 | 32000.0 | 2 |
| Lacticaseibacillus casei CHEMBL613075 | IC50 | 4.25 | 4.22 | 55700.0 | 2 |
| Escherichia coli CHEMBL354 | IC50 | 4.07 | 4.07 | 85000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | IC50 | = | 545.7 | nM | 6.26 | Antagonist activity at human adenosine A2A receptor | 34695776 |
| Unchecked | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of nicotinic cholinergic receptor in rat PC12 cells assessed as inhib... | 23916146 |
| NON-PROTEIN TARGET | IC50 | = | 32000.0 | nM | 4.5 | Antibacterial activity against sensitive Pediococcus cerevisiae ATCC 808 assesse... | 137981 |
| NON-PROTEIN TARGET | IC50 | = | 39000.0 | nM | 4.41 | Antibacterial activity against chlorguanide triazine-resistant Pediococcus cerev... | 137981 |
| Lacticaseibacillus casei | IC50 | = | 55700.0 | nM | 4.25 | Antibacterial activity against chlorguanide triazine-resistant Lactobacillus cas... | 137981 |
| Lacticaseibacillus casei | IC50 | = | 65100.0 | nM | 4.19 | Antibacterial activity against sensitive Lactobacillus casei ATCC 7469 assessed ... | 137981 |
| Escherichia coli | IC50 | = | 85000.0 | nM | 4.07 | Antibacterial activity against sensitive Escherichia coli ATCC 10536 assessed as... | 137981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 137981 | 10.1021/jm00212a010 | Enterococcus faecium | 5 |
| 137981 | 10.1021/jm00212a010 | Lacticaseibacillus casei | 5 |
| 137981 | 10.1021/jm00212a010 | NON-PROTEIN TARGET | 4 |
| 137981 | 10.1021/jm00212a010 | Escherichia coli | 2 |
| 137981 | 10.1021/jm00212a010 | Plasmodium berghei | 2 |
| 34695776 | 10.1016/j.ejmech.2021.113907 | Adenosine receptor A2a | 2 |
| 22112539 | 10.1016/j.bmc.2011.10.071 | Calcium/calmodulin-dependent protein kinase type II subunit delta | 1 |
| 23916146 | 10.1016/j.bmc.2013.07.008 | Unchecked | 1 |
| 137981 | 10.1021/jm00212a010 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine