Compound Detail
CHEMBL4088678
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Cc1ccc(-c2ccc(-n3c(=O)c4c5c(sc4n4cnnc34)CC(C(C)(C)C)CC5)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4088678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDPVSCDKELCFCV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
6.22
ALogP
6
HBA
0
HBD
52.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coxsackievirus B3 CHEMBL613554 | EC50 | 4.33 | 4.33 | 46840.0 | 1 |
| Poliovirus 3 CHEMBL613557 | EC50 | 4.33 | 4.33 | 46970.0 | 1 |
| Coxsackievirus B1 CHEMBL612677 | EC50 | 4.26 | 4.26 | 55350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coxsackievirus B3 | EC50 | = | 46840.0 | nM | 4.33 | Antiviral activity against human coxsackievirus B3 infected in human HeLa cells ... | 28587824 |
| Poliovirus 3 | EC50 | = | 46970.0 | nM | 4.33 | Antiviral activity against human poliovirus 3 infected in human HeLa cells asses... | 28587824 |
| Coxsackievirus B1 | EC50 | = | 55350.0 | nM | 4.26 | Antiviral activity against human coxsackievirus B1 infected in human HeLa cells ... | 28587824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28587824 | 10.1016/j.bmcl.2017.05.030 | HeLa | 1 |
| 28587824 | 10.1016/j.bmcl.2017.05.030 | Coxsackievirus B1 | 1 |
| 28587824 | 10.1016/j.bmcl.2017.05.030 | Coxsackievirus B3 | 1 |
| 28587824 | 10.1016/j.bmcl.2017.05.030 | Poliovirus 3 | 1 |
| 28587824 | 10.1016/j.bmcl.2017.05.030 | H1-HeLa | 1 |
| 28587824 | 10.1016/j.bmcl.2017.05.030 | rhinovirus B14 | 1 |
| 28587824 | 10.1016/j.bmcl.2017.05.030 | rhinovirus A21 | 1 |
| 28587824 | 10.1016/j.bmcl.2017.05.030 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine