Compound Detail
CHEMBL2440172
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(=S)N(C3CCCC3)C2=O)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL2440172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDFLYCTZTSEKAK-FUOBYSCHSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
730.0
MW (Da)
1.97
ALogP
9
HBA
8
HBD
238.6
PSA (Ų)
0.03
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.44
EC50 1 meas. best 4.52
IC50 1 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.44 | 5.22 | 3600.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| dengue virus type 2 CHEMBL613966 | EC50 | 4.52 | 4.52 | 30300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 3600.0 | nM | 5.44 | Inhibition of Dengue virus NS2B-NS3 protease expressed in Escherichia coli BL 21... | 24083834 |
| Unchecked | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of Dengue virus NS2B-NS3 protease expressed in Escherichia coli BL 21... | 24083834 |
| Unchecked | Ki | = | 10000.0 | nM | 5.0 | Inhibition of Dengue virus NS2B-NS3 protease expressed in Escherichia coli BL 21... | 24083834 |
| dengue virus type 2 | EC50 | = | 30300.0 | nM | 4.52 | 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