Compound Detail
CHEMBL5605183
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Basic Information
| ChEMBL ID | CHEMBL5605183 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BISPGRGAYDRJNP-GOSISDBHSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
389.4
MW (Da)
2.84
ALogP
4
HBA
4
HBD
81.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.43
EC50 1 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 7.43 | 7.335 | 37.0 | 2 |
| NS3 CHEMBL5705861 | IC50 | 6.61 | 6.61 | 247.0 | 1 |
| Zika virus CHEMBL4296612 | EC50 | 4.75 | 4.75 | 17924.0 | 1 |
| Genome polyprotein CHEMBL5980 | IC50 | 4.11 | 4.11 | 78154.0 | 1 |
| NS3 protease CHEMBL5705863 | IC50 | 4.03 | 4.03 | 93692.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 3 | IC50 | = | 37.0 | nM | 7.43 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Nonstructural protein 3 | IC50 | = | 58.0 | nM | 7.24 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| NS3 | IC50 | = | 247.0 | nM | 6.61 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Zika virus | EC50 | = | 17924.0 | nM | 4.75 | Functional CPE-based assay to measure dose dependent changes in antiviral-drug i... | - |
| Genome polyprotein | IC50 | = | 78154.0 | nM | 4.11 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| NS3 protease | IC50 | = | 93692.0 | nM | 4.03 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5604063 | Genome polyprotein | 2 |
| - | 10.6019/CHEMBL5604062 | Nonstructural protein 3 | 2 |
| - | 10.6019/CHEMBL5661943 | Zika virus | 2 |
| - | 10.6019/CHEMBL5661943 | dengue virus type 2 | 2 |
| - | 10.6019/CHEMBL5661955 | ADMET | 2 |
| - | 10.6019/CHEMBL5604064 | NS3 protease | 1 |
| - | 10.6019/CHEMBL5604065 | NS3 protease | 1 |
| - | 10.6019/CHEMBL5604066 | NS3 protease | 1 |
| - | 10.6019/CHEMBL5604061 | NS3 | 1 |
Data from ChEMBL 36 via Core Engine