Compound Detail
CHEMBL1910223
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Basic Information
| ChEMBL ID | CHEMBL1910223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBAULBCUTURIMD-ONNFQVAWSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
211.2
MW (Da)
0.26
ALogP
4
HBA
4
HBD
90.9
PSA (Ų)
0.24
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.66
EC50 1 meas. best 4.2
Ki 1 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urease CHEMBL4161 | Ki | 6.9 | 6.9 | 127.0 | 1 |
| Urease CHEMBL4161 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Mannose-6-phosphate isomerase CHEMBL2758 | IC50 | 4.96 | 4.96 | 11018.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
| Influenza A virus CHEMBL613740 | EC50 | 4.2 | 4.2 | 63000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urease | Ki | = | 127.0 | nM | 6.9 | Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... | 21981981 |
| Urease | IC50 | = | 220.0 | nM | 6.66 | Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... | 21981981 |
| Mannose-6-phosphate isomerase | IC50 | = | 11018.0 | nM | 4.96 | PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... | - |
| Unchecked | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of recombinant influenza A virus A/X-31 N-terminal 6His tagged-PA end... | 28118010 |
| Influenza A virus | EC50 | = | 63000.0 | nM | 4.2 | Antiviral activity against influenza A virus (A/PR/8/34) infected in HEK293 cell... | 28118010 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21981981 | 10.1016/j.ejmech.2011.09.009 | Urease | 2 |
| 28118010 | 10.1021/acs.jmedchem.6b01227 | Unchecked | 1 |
| 28118010 | 10.1021/acs.jmedchem.6b01227 | Influenza A virus | 1 |
| 28118010 | 10.1021/acs.jmedchem.6b01227 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine