Compound Detail
CHEMBL4095554
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Basic Information
| ChEMBL ID | CHEMBL4095554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZMHJYWMCRQSSI-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
434.6
MW (Da)
5.77
ALogP
7
HBA
2
HBD
84.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.29
IC50 1 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enterovirus A71 CHEMBL612436 | EC50 | 6.29 | 6.29 | 510.0 | 1 |
| Echovirus E11 CHEMBL613751 | EC50 | 5.75 | 5.75 | 1770.0 | 1 |
| rhinovirus A2 CHEMBL612678 | EC50 | 5.69 | 5.69 | 2050.0 | 1 |
| Coxsackievirus B3 CHEMBL613554 | EC50 | 5.66 | 5.66 | 2190.0 | 1 |
| Poliovirus 1 CHEMBL613556 | EC50 | 5.65 | 5.65 | 2230.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.72 | 4.72 | 18850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enterovirus A71 | EC50 | = | 510.0 | nM | 6.29 | Antiviral activity against Enterovirus 71 infected in RD cells assessed as reduc... | 28122178 |
| Echovirus E11 | EC50 | = | 1770.0 | nM | 5.75 | Antiviral activity against Echovirus 11 after 2 to 3 days | 28122178 |
| rhinovirus A2 | EC50 | = | 2050.0 | nM | 5.69 | Antiviral activity against Rhinovirus 2 after 2 to 3 days by cell based MTS assa... | 28122178 |
| Coxsackievirus B3 | EC50 | = | 2190.0 | nM | 5.66 | Antiviral activity against Coxsackievirus B3 after 2 to 3 days by cell based MTS... | 28122178 |
| Poliovirus 1 | EC50 | = | 2230.0 | nM | 5.65 | Antiviral activity against Poliovirus 1 after 2 to 3 days by cell based MTS assa... | 28122178 |
| Unchecked | IC50 | = | 18850.0 | nM | 4.72 | Inhibition of full length recombinant His6-tagged PI4K3beta (unknown origin) exp... | 28122178 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28122178 | 10.1021/acs.jmedchem.6b01521 | Unchecked | 4 |
| 28122178 | 10.1021/acs.jmedchem.6b01521 | RD | 2 |
| 28122178 | 10.1021/acs.jmedchem.6b01521 | Cystic fibrosis transmembrane conductance regulator | 2 |
| 28122178 | 10.1021/acs.jmedchem.6b01521 | Enterovirus A71 | 1 |
| 28122178 | 10.1021/acs.jmedchem.6b01521 | Coxsackievirus B3 | 1 |
| 28122178 | 10.1021/acs.jmedchem.6b01521 | Echovirus E11 | 1 |
| 28122178 | 10.1021/acs.jmedchem.6b01521 | Poliovirus 1 | 1 |
| 28122178 | 10.1021/acs.jmedchem.6b01521 | enterovirus D68 | 1 |
| 28122178 | 10.1021/acs.jmedchem.6b01521 | rhinovirus B14 | 1 |
| 28122178 | 10.1021/acs.jmedchem.6b01521 | rhinovirus A2 | 1 |
| 28122178 | 10.1021/acs.jmedchem.6b01521 | PI3-kinase p110-alpha/p85-alpha | 1 |
| 31729878 | 10.1021/acs.jmedchem.9b01416 | Cystic fibrosis transmembrane conductance regulator | 1 |
Data from ChEMBL 36 via Core Engine