Compound Detail
CHEMBL16783
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Basic Information
| ChEMBL ID | CHEMBL16783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUEVXCMRYKDSMY-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
256.7
MW (Da)
4.11
ALogP
2
HBA
0
HBD
30.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.63
EC50 1 meas. best 7.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | EC50 | 7.45 | 7.45 | 35.9 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 6.63 | 6.63 | 233.0 | 2 |
| Neuraminidase CHEMBL2051 | IC50 | 4.56 | 4.56 | 27650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | EC50 | = | 35.9 | nM | 7.45 | Antiviral activity against Influenza A virus (H1N1) infected in dog MDCK cells a... | 31744778 |
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 234.42 | nM | 6.63 | Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence... | 24116873 |
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 233.0 | nM | 6.63 | Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence... | 24116873 |
| Neuraminidase | IC50 | = | 27650.0 | nM | 4.56 | Inhibition of Influenza A virus (H1N1) neuraminidase | 31744778 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24116873 | 10.1021/jm401463y | Poly [ADP-ribose] polymerase tankyrase-1 | 2 |
| 28408221 | 10.1016/j.bmcl.2017.03.057 | RAW264.7 | 2 |
| 14980657 | 10.1016/j.bmcl.2003.12.087 | Prostaglandin G/H synthase 2 | 1 |
| 17383189 | 10.1016/j.bmc.2007.03.031 | TK-10 | 1 |
| 17383189 | 10.1016/j.bmc.2007.03.031 | MCF7 | 1 |
| 17383189 | 10.1016/j.bmc.2007.03.031 | HT-29 | 1 |
| - | 10.1007/s00044-012-0423-1 | Liver microsome | 1 |
| - | 10.1007/s00044-012-0423-1 | MOLT-4 | 1 |
| - | 10.1007/s00044-012-0423-1 | MCF7 | 1 |
| - | 10.1007/s00044-012-0423-1 | HepG2 | 1 |
| 25278230 | 10.1016/j.bmcl.2014.09.028 | No relevant target | 1 |
| 31744778 | 10.1016/j.bmc.2019.115191 | MDCK | 1 |
| 31744778 | 10.1016/j.bmc.2019.115191 | Influenza A virus | 1 |
| 31744778 | 10.1016/j.bmc.2019.115191 | Unchecked | 1 |
| 31744778 | 10.1016/j.bmc.2019.115191 | Neuraminidase | 1 |
Data from ChEMBL 36 via Core Engine