Compound Detail
CHEMBL4203720
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Basic Information
| ChEMBL ID | CHEMBL4203720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJNJXOKOFHFGOP-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
397.4
MW (Da)
5.35
ALogP
5
HBA
2
HBD
80.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.5
EC50 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 2 CHEMBL613966 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dengue virus type 2 | EC50 | = | 11.0 | nM | 7.96 | Antiviral activity against Dengue virus 2 Rega infected in African green monkey ... | 30149709 |
| Cytochrome P450 2C19 | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of CYP2C19 (unknown origin) | 30149709 |
| Cytochrome P450 1A2 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of CYP1A2 (unknown origin) | 30149709 |
| Cytochrome P450 2C9 | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of CYP2C9 (unknown origin) | 30149709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30149709 | 10.1021/acs.jmedchem.8b00913 | ADMET | 6 |
| 30149709 | 10.1021/acs.jmedchem.8b00913 | dengue virus type 2 | 1 |
| 30149709 | 10.1021/acs.jmedchem.8b00913 | Vero | 1 |
| 30149709 | 10.1021/acs.jmedchem.8b00913 | No relevant target | 1 |
| 30149709 | 10.1021/acs.jmedchem.8b00913 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30149709 | 10.1021/acs.jmedchem.8b00913 | Cytochrome P450 1A2 | 1 |
| 30149709 | 10.1021/acs.jmedchem.8b00913 | Cytochrome P450 2C19 | 1 |
| 30149709 | 10.1021/acs.jmedchem.8b00913 | Cytochrome P450 2C9 | 1 |
| 30149709 | 10.1021/acs.jmedchem.8b00913 | Cytochrome P450 2D6 | 1 |
| 30149709 | 10.1021/acs.jmedchem.8b00913 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine