Compound Detail
CHEMBL2207987
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Basic Information
| ChEMBL ID | CHEMBL2207987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVRCEBPKTNTHMR-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
378.5
MW (Da)
3.22
ALogP
6
HBA
1
HBD
66.7
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.96
IC50 1 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.96 | 5.505 | 1100.0 | 2 |
| Hemagglutinin CHEMBL4918 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Influenza A virus H3N2 CHEMBL2366902 | EC50 | 5.5 | 5.4 | 3200.0 | 2 |
| Influenza A virus CHEMBL613740 | EC50 | 5.17 | 5.11 | 6800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 1100.0 | nM | 5.96 | Inhibition of influenza H3N2 A/X-31 hemagglutinin 3 expressed in HeLa cells asse... | 31753804 |
| Hemagglutinin | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of hemagglutininin in Influenza A virus (A/X-31(H3N2)) infected in ch... | 23117173 |
| Influenza A virus H3N2 | EC50 | = | 3200.0 | nM | 5.5 | Antiviral activity against IInfluenza A virus H3N2 A/HK/7/87 infected in MDCK ce... | 31753804 |
| Influenza A virus H3N2 | EC50 | = | 5000.0 | nM | 5.3 | Antiviral activity against Influenza A virus H3N2 A/HK/7/87 infected in MDCK cel... | 31753804 |
| Influenza A virus | EC50 | = | 6800.0 | nM | 5.17 | Antiviral activity against Influenza A virus (A/X-31(H3N2)) infected in MDCK cel... | 23117173 |
| Influenza A virus | EC50 | = | 9000.0 | nM | 5.05 | Antiviral activity against Influenza A virus (A/X-31(H3N2)) infected in MDCK cel... | 23117173 |
| Unchecked | EC50 | = | 9000.0 | nM | 5.05 | Inhibition of Influenza A virus H3N2 A/X-31 hemagglutinin 3 E572K mutant express... | 31753804 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31753804 | 10.1016/j.bmc.2019.115130 | Unchecked | 5 |
| 23117173 | 10.1016/j.bmc.2012.09.064 | Influenza A virus | 4 |
| 23117173 | 10.1016/j.bmc.2012.09.064 | MDCK | 2 |
| 23117173 | 10.1016/j.bmc.2012.09.064 | Influenza B virus | 2 |
| 31753804 | 10.1016/j.bmc.2019.115130 | Influenza A virus H3N2 | 2 |
| 31753804 | 10.1016/j.bmc.2019.115130 | MDCK | 2 |
| 23117173 | 10.1016/j.bmc.2012.09.064 | Hemagglutinin | 1 |
Data from ChEMBL 36 via Core Engine