Compound Detail
CHEMBL2440347
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL2440347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMUNUESZRWIAIV-FMYWBBCFSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
749.9
MW (Da)
2.10
ALogP
9
HBA
8
HBD
255.7
PSA (Ų)
0.04
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.43
IC50 1 meas. best 5.46
Ki 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| dengue virus type 2 CHEMBL613966 | EC50 | 4.43 | 4.43 | 37200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1800.0 | nM | 5.75 | Inhibition of Dengue virus NS2B-NS3 protease expressed in Escherichia coli BL 21... | 24083834 |
| Unchecked | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of Dengue virus NS2B-NS3 protease expressed in Escherichia coli BL 21... | 24083834 |
| dengue virus type 2 | EC50 | = | 37200.0 | nM | 4.43 | 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 | 7 |
| 24083834 | 10.1021/jm400828u | ADMET | 2 |
| 24083834 | 10.1021/jm400828u | Huh-7 | 1 |
| 24083834 | 10.1021/jm400828u | dengue virus type 2 | 1 |
| 24083834 | 10.1021/jm400828u | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine