Compound Detail
CHEMBL3335517
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N#C/C(=C\c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NC(C(N)=O)c2ccccc2)cc1)C(=O)NC1CC1
Basic Information
| ChEMBL ID | CHEMBL3335517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCCLHEXTECABEA-JTVUJSRESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
672.8
MW (Da)
0.19
ALogP
8
HBA
9
HBD
271.2
PSA (Ų)
0.03
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL3308998 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimet... | 25221663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25221663 | 10.1021/ml500245v | Genome polyprotein | 3 |
| 25221663 | 10.1021/ml500245v | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine