Compound Detail
CHEMBL2440339
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CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL2440339 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUOKBMBIEYGOKE-UFYCRDLUSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
518.7
MW (Da)
-0.18
ALogP
6
HBA
8
HBD
218.3
PSA (Ų)
0.07
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 4.95
IC50 2 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 4.95 | 4.95 | 11200.0 | 1 |
| Genome polyprotein CHEMBL3308998 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
| Genome polyprotein CHEMBL5980 | Ki | 4.81 | 4.81 | 15600.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 11200.0 | nM | 4.95 | Inhibition of Dengue virus NS2B-NS3 protease expressed in Escherichia coli BL 21... | 24083834 |
| Unchecked | IC50 | = | 13300.0 | nM | 4.88 | Inhibition of Dengue virus NS2B-NS3 protease expressed in Escherichia coli BL 21... | 24083834 |
| Genome polyprotein | IC50 | = | 13300.0 | nM | 4.88 | Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimet... | 25221663 |
| Genome polyprotein | Ki | = | 15600.0 | nM | 4.81 | Inhibition of Dengue virus 2 NS2B-NS3 protease using Abz-Nle-Lys-Arg-Arg-Ser-3-(... | 26771861 |
| Genome polyprotein | Ki | = | 15600.0 | nM | 4.81 | Inhibition of DENV2 NS2B-NS3 protease | 34601454 |
| Genome polyprotein | Ki | = | 15600.0 | nM | 4.81 | Binding affinity to DENV2 NS2B/NS3 protease assessed as inhibition constant | 34601454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24083834 | 10.1021/jm400828u | Unchecked | 6 |
| 25221663 | 10.1021/ml500245v | Genome polyprotein | 3 |
| 34601454 | 10.1016/j.bmc.2021.116415 | Genome polyprotein | 2 |
| 24083834 | 10.1021/jm400828u | Huh-7 | 1 |
| 24083834 | 10.1021/jm400828u | ADMET | 1 |
| 24083834 | 10.1021/jm400828u | Prothrombin | 1 |
| 25221663 | 10.1021/ml500245v | Prothrombin | 1 |
| 26771861 | 10.1021/acs.jmedchem.5b01653 | Genome polyprotein | 1 |
Data from ChEMBL 36 via Core Engine