Compound Detail
CHEMBL4434650
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COc1cccc(CN2C(=O)[C@]3(CC(=O)Nc4c3nnn4[C@@H](C)c3ccc(Cl)cc3)c3cc(Cl)ccc32)c1
Basic Information
| ChEMBL ID | CHEMBL4434650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFXOIYHGPLBWON-DEXQXJORSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
548.4
MW (Da)
5.38
ALogP
6
HBA
1
HBD
89.3
PSA (Ų)
0.36
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 3 CHEMBL612717 | EC50 | 7.06 | 7.06 | 87.0 | 1 |
| dengue virus type 2 CHEMBL613966 | EC50 | 6.08 | 6.08 | 830.0 | 1 |
| dengue virus type 1 CHEMBL613360 | EC50 | 5.58 | 5.58 | 2600.0 | 1 |
| dengue virus type 4 CHEMBL613728 | EC50 | 5.21 | 5.21 | 6200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dengue virus type 3 | EC50 | = | 87.0 | nM | 7.06 | Antiviral activity against Dengue virus 3 D3MY05-34640 infected in human HuH7 re... | 31403780 |
| dengue virus type 2 | EC50 | = | 830.0 | nM | 6.08 | Antiviral activity against Dengue virus 2 NGC infected in human HuH7 replicon ce... | 31403780 |
| dengue virus type 1 | EC50 | = | 2600.0 | nM | 5.58 | Antiviral activity against Dengue virus 1 WestPac infected in human HuH7 replico... | 31403780 |
| dengue virus type 4 | EC50 | = | 6200.0 | nM | 5.21 | 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