Compound Detail
CHEMBL3740727
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N=C(N)NCCC[C@H](NC(=O)c1nccs1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3740727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKRJOEANBCUPHB-CCDWMCETSA-N |
9
Targets
215
Activities
3
Assay Types
1
PK Parameters
18
Publications
0
Known Names
Molecular Properties
719.8
MW (Da)
2.06
ALogP
9
HBA
8
HBD
240.4
PSA (Ų)
0.05
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 211 meas. best 7.75
EC50 2 meas. best 4.69
Ki 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.92 | 7.665 | 12.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.75 | 7.6 | 18.0 | 3 |
| Genome polyprotein CHEMBL5980 | IC50 | 6.19 | 5.6831 | 645.0 | 98 |
| NS3 CHEMBL5705861 | IC50 | 6.07 | 5.6627 | 851.0 | 11 |
| NS3 protease CHEMBL5705862 | IC50 | 6.06 | 5.9829 | 865.0 | 7 |
| NS3 protease CHEMBL5705864 | IC50 | 5.98 | 5.7714 | 1057.0 | 7 |
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 5.83 | 5.4537 | 1472.0 | 78 |
| NS3 protease CHEMBL5705863 | IC50 | 5.83 | 5.6886 | 1495.0 | 7 |
| dengue virus type 2 CHEMBL613966 | EC50 | 4.69 | 4.69 | 20350.0 | 1 |
| West Nile virus CHEMBL613730 | EC50 | 4.63 | 4.63 | 23360.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.75 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5604063 | Genome polyprotein | 103 |
| - | 10.6019/CHEMBL5604062 | Nonstructural protein 3 | 79 |
| - | 10.6019/CHEMBL5606460 | Genome polyprotein | 67 |
| - | 10.6019/CHEMBL5606458 | Nonstructural protein 3 | 64 |
| - | 10.6019/CHEMBL5604061 | NS3 | 11 |
| 26562070 | 10.1021/acs.jmedchem.5b01441 | Unchecked | 9 |
| - | 10.6019/CHEMBL5604064 | NS3 protease | 7 |
| - | 10.6019/CHEMBL5604065 | NS3 protease | 7 |
| - | 10.6019/CHEMBL5604066 | NS3 protease | 7 |
| 26562070 | 10.1021/acs.jmedchem.5b01441 | ADMET | 2 |
| - | 10.6019/CHEMBL5606459 | NS3 | 2 |
| 26562070 | 10.1021/acs.jmedchem.5b01441 | No relevant target | 1 |
| 26562070 | 10.1021/acs.jmedchem.5b01441 | Liver microsome | 1 |
| 34601454 | 10.1016/j.bmc.2021.116415 | Unchecked | 1 |
| 26562070 | 10.1021/acs.jmedchem.5b01441 | West Nile virus | 1 |
| 26562070 | 10.1021/acs.jmedchem.5b01441 | dengue virus type 2 | 1 |
| 26562070 | 10.1021/acs.jmedchem.5b01441 | Trypsin | 1 |
| 26562070 | 10.1021/acs.jmedchem.5b01441 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine