Compound Detail
CHEMBL3344306
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Cc1cccc(C)c1-n1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2c(sc(=S)n2-c2c(C)cccc2C)c1=O
Basic Information
| ChEMBL ID | CHEMBL3344306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEBDNTGDZGESAJ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
618.2
MW (Da)
7.15
ALogP
10
HBA
0
HBD
74.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.41
Ki 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL3559678 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
| Genome polyprotein CHEMBL3559678 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | Ki | = | 3400.0 | nM | 5.47 | Inhibition of dengue virus NS2B-NS3 protease | 25305334 |
| Genome polyprotein | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of dengue virus NS2B-NS3 protease | 25305334 |
| Unchecked | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of DENV4 recombinant NS2B (1393 to 1441 residues)-NS3 (1475 to 1660 r... | 27092412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25305334 | 10.1016/j.ejmech.2014.10.010 | Genome polyprotein | 2 |
| 27092412 | 10.1016/j.ejmech.2016.04.008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine