Compound Detail
CHEMBL4579860
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CC(C)CN1C(=O)[C@]2(CC(=O)Nc3c2nnn3[C@@H](C)c2ccc(Cl)cc2)c2cc(Cl)ccc21
Basic Information
| ChEMBL ID | CHEMBL4579860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPADMDOOBHUUTC-LFPIHBKWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
484.4
MW (Da)
4.83
ALogP
5
HBA
1
HBD
80.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 3 CHEMBL612717 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| dengue virus type 2 CHEMBL613966 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
| dengue virus type 1 CHEMBL613360 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dengue virus type 3 | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against Dengue virus 3 D3MY05-34640 infected in human HuH7 re... | 31403780 |
| dengue virus type 2 | EC50 | = | 150.0 | nM | 6.82 | Antiviral activity against Dengue virus 2 NGC infected in human HuH7 replicon ce... | 31403780 |
| dengue virus type 1 | EC50 | = | 1300.0 | nM | 5.89 | 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