Compound Detail
CHEMBL4465052
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CCCCCCCCCCN1C(=O)[C@]2(CC(=O)Nc3c2nnn3[C@@H](C)c2ccc(Cl)cc2)c2cc(Cl)ccc21
Basic Information
| ChEMBL ID | CHEMBL4465052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPUVECQMUWDXMA-WENCNXQZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
568.5
MW (Da)
7.31
ALogP
5
HBA
1
HBD
80.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 3 CHEMBL612717 | EC50 | 5.92 | 5.92 | 1200.0 | 1 |
| dengue virus type 1 CHEMBL613360 | EC50 | 5.47 | 5.47 | 3400.0 | 1 |
| dengue virus type 4 CHEMBL613728 | EC50 | 5.14 | 5.14 | 7300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dengue virus type 3 | EC50 | = | 1200.0 | nM | 5.92 | Antiviral activity against Dengue virus 3 D3MY05-34640 infected in human HuH7 re... | 31403780 |
| dengue virus type 1 | EC50 | = | 3400.0 | nM | 5.47 | Antiviral activity against Dengue virus 1 WestPac infected in human HuH7 replico... | 31403780 |
| dengue virus type 4 | EC50 | = | 7300.0 | nM | 5.14 | Antiviral activity against Dengue virus 4 D4MY01-22713 infected in human HuH7 re... | 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