Compound Detail
CHEMBL342595
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Basic Information
| ChEMBL ID | CHEMBL342595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHYQPQNHEXBWBH-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
266.3
MW (Da)
2.37
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
EC50 1 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| m7GpppX diphosphatase CHEMBL1949488 | IC50 | 9.0 | 8.745 | 1.0 | 2 |
| dengue virus type 2 CHEMBL613966 | EC50 | 7.41 | 7.41 | 39.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| m7GpppX diphosphatase | IC50 | = | 1.01 | nM | 9.0 | Inhibition of human DcpS assessed as increase in SMN2 promoter activity | 28257199 |
| m7GpppX diphosphatase | IC50 | = | 3.2 | nM | 8.49 | Inhibition of DcpS (unknown origin) using m7GpppA as substrate by ELISA | 30565923 |
| dengue virus type 2 | EC50 | = | 39.0 | nM | 7.41 | Antiviral activity against Dengue virus 2 infected in BHK-D2RepT replicon system... | 22448770 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2404122 | 10.1021/jm00163a067 | Dihydrofolate reductase | 2 |
| 2404122 | 10.1021/jm00163a067 | No relevant target | 1 |
| 2404122 | 10.1021/jm00163a067 | Staphylococcus aureus | 1 |
| 2404122 | 10.1021/jm00163a067 | Escherichia coli | 1 |
| 22448770 | 10.1021/jm2015952 | dengue virus type 2 | 1 |
| 22448770 | 10.1021/jm2015952 | ADMET | 1 |
| 22448770 | 10.1021/jm2015952 | Unchecked | 1 |
| 28257199 | 10.1021/acs.jmedchem.7b00124 | m7GpppX diphosphatase | 1 |
| 28257199 | 10.1021/acs.jmedchem.7b00124 | Dihydrofolate reductase | 1 |
| 30565923 | 10.1021/acs.jmedchem.8b01153 | m7GpppX diphosphatase | 1 |
Data from ChEMBL 36 via Core Engine