Compound Detail
CHEMBL4469834
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CCn1cc(-c2c[nH]c3ncc(F)cc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1=O
Basic Information
| ChEMBL ID | CHEMBL4469834 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACJZFEQYLUQPEO-DFYNNNJYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
3.25
ALogP
6
HBA
3
HBD
112.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.96
EC50 1 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 6.96 | 6.84 | 110.0 | 2 |
| Influenza A virus CHEMBL613740 | EC50 | 5.99 | 5.99 | 1025.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 110.0 | nM | 6.96 | Binding affinity to influenza virus PB2 transformed into Escherichia coli rosset... | 31053507 |
| Unchecked | Kd | = | 190.0 | nM | 6.72 | Binding affinity to influenza virus PB2 transformed into Escherichia coli rosset... | 31053507 |
| Influenza A virus | EC50 | = | 1025.0 | nM | 5.99 | Antiviral activity against Influenza A virus (A/PR/8/34 (H1N1)) infected in MDCK... | 31053507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31053507 | 10.1016/j.bmcl.2019.04.042 | Unchecked | 3 |
| 31053507 | 10.1016/j.bmcl.2019.04.042 | Influenza A virus | 1 |
| 31053507 | 10.1016/j.bmcl.2019.04.042 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine