Compound Detail
CHEMBL2312794
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Basic Information
| ChEMBL ID | CHEMBL2312794 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICOXJJSKTITZGO-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
4.95
ALogP
7
HBA
0
HBD
70.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.43
Ki 1 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.44 | 5.44 | 3610.0 | 1 |
| Genome polyprotein CHEMBL3559678 | IC50 | 5.43 | 5.43 | 3750.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.43 | 5.405 | 3750.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 3610.0 | nM | 5.44 | Competitive inhibition of DENV2 NS2B/NS3 protease expressed in Escherichia coli ... | 23211969 |
| Unchecked | IC50 | = | 3750.0 | nM | 5.43 | Inhibition of DENV2 NS2B/NS3 protease expressed in Escherichia coli Top 10 F' us... | 23211969 |
| Genome polyprotein | IC50 | = | 3750.0 | nM | 5.43 | Inhibition of dengue virus NS2B-NS3 protease | 25305334 |
| Unchecked | IC50 | = | 4220.0 | nM | 5.38 | Inhibition of WNV NS2B/NS3 protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate by... | 23211969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23211969 | 10.1016/j.bmc.2012.10.058 | Unchecked | 7 |
| 25305334 | 10.1016/j.ejmech.2014.10.010 | Genome polyprotein | 1 |
Data from ChEMBL 36 via Core Engine