Compound Detail
CHEMBL4521110
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C[C@@H](c1ccc(Cl)cc1)n1nnc2c1NC(=O)C[C@]21C(=O)N(CC2CC2)c2ccc(Cl)cc21
Basic Information
| ChEMBL ID | CHEMBL4521110 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSZOCHVGPSQDAZ-RKNYENMMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
482.4
MW (Da)
4.58
ALogP
5
HBA
1
HBD
80.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 3 CHEMBL612717 | EC50 | 7.77 | 7.77 | 17.0 | 1 |
| dengue virus type 2 CHEMBL613966 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
| dengue virus type 1 CHEMBL613360 | EC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dengue virus type 3 | EC50 | = | 17.0 | nM | 7.77 | Antiviral activity against Dengue virus 3 D3MY05-34640 infected in human HuH7 re... | 31403780 |
| dengue virus type 2 | EC50 | = | 110.0 | nM | 6.96 | Antiviral activity against Dengue virus 2 NGC infected in human HuH7 replicon ce... | 31403780 |
| dengue virus type 1 | EC50 | = | 3100.0 | nM | 5.51 | Antiviral activity against Dengue virus 1 WestPac infected in human HuH7 replico... | 31403780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31403780 | 10.1021/acs.jmedchem.9b00698 | dengue virus type 1 | 1 |
| 31403780 | 10.1021/acs.jmedchem.9b00698 | dengue virus type 2 | 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