Compound Detail
CHEMBL3740277
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N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3740277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSRMZXDBGTYWNH-FDFHNCONSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
0.00
ALogP
6
HBA
8
HBD
218.3
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL5419 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Genome polyprotein CHEMBL5980 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.42 | 5.42 | 3780.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1833 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3790.0 | nM | 5.42 | Inhibition of Dengue virus serotype-2 NS2B-NS3 protease using 2-Abz-Nle-Lys-Arg-... | 26562070 |
| Unchecked | IC50 | = | 3780.0 | nM | 5.42 | Inhibition of West Nile virus NS2B-NS3 protease using 2-Abz-Gly-Leu-Lys-Arg-Gly-... | 26562070 |
| Genome polyprotein | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated with protei... | 31176698 |
| Genome polyprotein | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of West Nile virus NS2B-NS3 protease preincubated with protein for 15... | 31176698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26562070 | 10.1021/acs.jmedchem.5b01441 | Unchecked | 4 |
| 31176698 | 10.1016/j.bmcl.2019.05.054 | Genome polyprotein | 4 |
| 31176698 | 10.1016/j.bmcl.2019.05.054 | Trypsin | 2 |
| 31176698 | 10.1016/j.bmcl.2019.05.054 | Prothrombin | 1 |
| 31176698 | 10.1016/j.bmcl.2019.05.054 | ADMET | 1 |
| 31176698 | 10.1016/j.bmcl.2019.05.054 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine