Compound Detail
CHEMBL4454475
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CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4454475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAOAZDOIIIEPGZ-JCYZGBPUSA-N |
1
Targets
4
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1576.9
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.34
Kd 1 meas. best 8.05
Ki 1 meas. best 4.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 3 CHEMBL4523954 | Kd | 8.05 | 8.05 | 9.0 | 1 |
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 5.34 | 5.06 | 4600.0 | 2 |
| Nonstructural protein 3 CHEMBL4523954 | Ki | 4.69 | 4.69 | 20400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 3 | Kd | = | 9.0 | nM | 8.05 | Binding affinity to C-terminal His6-tagged linked Zika virus NS2B-NS3 protease d... | 30783498 |
| Nonstructural protein 3 | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of C-terminal His6-tagged unlinked Zika virus NS2B-NS3 protease domai... | 30783498 |
| Nonstructural protein 3 | IC50 | = | 16500.0 | nM | 4.78 | Inhibition of C-terminal His6-tagged linked Zika virus NS2B-NS3 protease domain ... | 30783498 |
| Nonstructural protein 3 | Ki | = | 20400.0 | nM | 4.69 | Non-competitive inhibition of C-terminal His6-tagged linked Zika virus NS2B-NS3 ... | 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 |
Data from ChEMBL 36 via Core Engine