Compound Detail
CHEMBL4446551
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
CC(C)CCN1C(=O)[C@]2(CC(=O)Nc3c2nnn3[C@@H](C)c2ccc(Cl)cc2)c2cc(Cl)ccc21
Basic Information
| ChEMBL ID | CHEMBL4446551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCOQXTLXEBGWHG-ODCWNRFASA-N |
3
Targets
7
Activities
1
Assay Types
12
PK Parameters
6
Publications
0
Known Names
Molecular Properties
498.4
MW (Da)
5.22
ALogP
5
HBA
1
HBD
80.1
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 3 CHEMBL612717 | EC50 | 7.46 | 7.46 | 35.0 | 1 |
| dengue virus type 2 CHEMBL613966 | EC50 | 7.0 | 6.662 | 100.0 | 5 |
| dengue virus type 1 CHEMBL613360 | EC50 | 6.11 | 6.11 | 780.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6240.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 10334.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 59.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.67 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3043.68 | nM | Rattus norvegicus |
| Cmax | 20725.91 | nM | Rattus norvegicus |
| F | 30.0 | % | Rattus norvegicus |
| MRT | 3.46 | hr | Rattus norvegicus |
| MRT | 2.28 | hr | Rattus norvegicus |
| T1/2 | 2.24 | hr | Rattus norvegicus |
| T1/2 | 2.29 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dengue virus type 3 | EC50 | = | 35.0 | nM | 7.46 | Antiviral activity against Dengue virus 3 D3MY05-34640 infected in human HuH7 re... | 31403780 |
| dengue virus type 2 | EC50 | = | 100.0 | nM | 7.0 | Antiviral activity against Dengue virus 2 NGC infected in human HuH7 cells incub... | 31403780 |
| dengue virus type 2 | EC50 | = | 123.0 | nM | 6.91 | Antiviral activity against Dengue virus 2 isolate P0 infected in human HuH7 cell... | 31403780 |
| dengue virus type 2 | EC50 | = | 130.0 | nM | 6.89 | Antiviral activity against Dengue virus 2 D2Y98P infected in human HuH7 cells in... | 31403780 |
| dengue virus type 2 | EC50 | = | 160.0 | nM | 6.8 | Antiviral activity against Dengue virus 2 NGC infected in human HuH7 replicon ce... | 31403780 |
| dengue virus type 1 | EC50 | = | 780.0 | nM | 6.11 | Antiviral activity against Dengue virus 1 WestPac infected in human HuH7 replico... | 31403780 |
| dengue virus type 2 | EC50 | = | 1960.0 | nM | 5.71 | Antiviral activity against NS3 T606A mutant and NS4B V63L mutant containing Deng... | 31403780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31403780 | 10.1021/acs.jmedchem.9b00698 | ADMET | 14 |
| 31403780 | 10.1021/acs.jmedchem.9b00698 | dengue virus type 2 | 8 |
| 31403780 | 10.1021/acs.jmedchem.9b00698 | dengue virus type 1 | 1 |
| 31403780 | 10.1021/acs.jmedchem.9b00698 | dengue virus type 3 | 1 |
| 31403780 | 10.1021/acs.jmedchem.9b00698 | dengue virus type 4 | 1 |
| 31403780 | 10.1021/acs.jmedchem.9b00698 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine