Compound Detail
CHEMBL4555617
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COc1ccc(C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(N)=O)CSCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2C)cc1
Basic Information
| ChEMBL ID | CHEMBL4555617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVLDWBHPQWHWAM-LCSFHULNSA-N |
1
Targets
4
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1724.0
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.66
Kd 1 meas. best 8.1
Ki 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 3 CHEMBL4523954 | Kd | 8.1 | 8.1 | 8.0 | 1 |
| Nonstructural protein 3 CHEMBL4523954 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 5.66 | 5.57 | 2200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 3 | Kd | = | 8.0 | nM | 8.1 | Binding affinity to C-terminal His6-tagged linked Zika virus NS2B-NS3 protease d... | 30783498 |
| Nonstructural protein 3 | Ki | = | 2000.0 | nM | 5.7 | Non-competitive inhibition of C-terminal His6-tagged linked Zika virus NS2B-NS3 ... | 30783498 |
| Nonstructural protein 3 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of C-terminal His6-tagged unlinked Zika virus NS2B-NS3 protease domai... | 30783498 |
| Nonstructural protein 3 | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of C-terminal His6-tagged linked Zika virus NS2B-NS3 protease domain ... | 30783498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30783498 | 10.1021/acsmedchemlett.8b00535 | Nonstructural protein 3 | 5 |
| 30783498 | 10.1021/acsmedchemlett.8b00535 | Genome polyprotein | 2 |
| 30783498 | 10.1021/acsmedchemlett.8b00535 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine