Compound Detail
CHEMBL2440175
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CCCCC(C(=O)OC)N1C(=O)/C(=C/c2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCC)C(N)=O)cc2)SC1=S
Basic Information
| ChEMBL ID | CHEMBL2440175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYBDXKHONAMNDA-SHIZBUJCSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
790.0
MW (Da)
1.76
ALogP
11
HBA
8
HBD
264.9
PSA (Ų)
0.02
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.31
IC50 1 meas. best 4.94
Ki 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.28 | 5.28 | 5300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.94 | 4.94 | 11600.0 | 1 |
| dengue virus type 2 CHEMBL613966 | EC50 | 4.31 | 4.31 | 48800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 5300.0 | nM | 5.28 | Inhibition of Dengue virus NS2B-NS3 protease expressed in Escherichia coli BL 21... | 24083834 |
| Unchecked | IC50 | = | 11600.0 | nM | 4.94 | Inhibition of Dengue virus NS2B-NS3 protease expressed in Escherichia coli BL 21... | 24083834 |
| dengue virus type 2 | EC50 | = | 48800.0 | nM | 4.31 | Antiviral activity against Dengue virus 2 infected in human Huh-7 cells assessed... | 24083834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24083834 | 10.1021/jm400828u | Unchecked | 6 |
| 24083834 | 10.1021/jm400828u | ADMET | 2 |
| 24083834 | 10.1021/jm400828u | dengue virus type 2 | 1 |
| 24083834 | 10.1021/jm400828u | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine