Compound Detail
CHEMBL3770699
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Basic Information
| ChEMBL ID | CHEMBL3770699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPXJYOYYNGMYQA-SECBINFHSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
447.7
MW (Da)
6.13
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.51
Kd 1 meas. best 4.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.51 | 4.51 | 30700.0 | 1 |
| Influenza A virus CHEMBL613740 | IC50 | 4.51 | 4.51 | 30700.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 4.21 | 4.21 | 61000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 0.67 | 10'4/Ms | Influenza A virus (A/WSN/1933(H1N1)) |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | IC50 | = | 30700.0 | nM | 4.51 | Antiviral activity against Influenza A virus A/WSN/1933 (H1N1) infected in MDCK ... | 26686929 |
| Unchecked | IC50 | = | 30700.0 | nM | 4.51 | Inhibition of Influenza A virus A/WSN/33 (H1N1) HA1 protein by surface plasmon r... | 26686929 |
| Unchecked | Kd | = | 61000.0 | nM | 4.21 | Binding affinity to Influenza A virus A/WSN/33 (H1N1) HA1 protein by surface pla... | 26686929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26686929 | 10.1016/j.ejmech.2015.09.037 | Unchecked | 4 |
| 26686929 | 10.1016/j.ejmech.2015.09.037 | Influenza A virus | 1 |
| 26686929 | 10.1016/j.ejmech.2015.09.037 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine