Compound Detail
CHEMBL2023964
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Basic Information
| ChEMBL ID | CHEMBL2023964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOAGQSGRMBEQCY-YUTYNTIBSA-N |
6
Targets
6
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
298.3
MW (Da)
-0.85
ALogP
8
HBA
4
HBD
126.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleic Acid CHEMBL345 | EC50 | 7.16 | 7.16 | 70.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 7.16 | 7.16 | 70.0 | 1 |
| dengue virus type 2 CHEMBL613966 | EC50 | 6.34 | 6.34 | 460.0 | 1 |
| dengue virus type 3 CHEMBL612717 | EC50 | 6.07 | 6.07 | 850.0 | 1 |
| dengue virus type 4 CHEMBL613728 | EC50 | 6.06 | 6.06 | 870.0 | 1 |
| dengue virus type 1 CHEMBL613360 | EC50 | 6.02 | 6.02 | 960.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 44.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 600.0 | nM | Rattus norvegicus |
| F | 51.0 | % | Rattus norvegicus |
| T1/2 | 5.1 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleic Acid | EC50 | = | 70.0 | nM | 7.16 | Inhibition of HCV RNA replication in a subgenomic bicistronic replicon assay in ... | 15456273 |
| Hepatitis C virus | EC50 | = | 70.0 | nM | 7.16 | Antiviral activity against Hepatitis C virus assessed as inhibition of viral rep... | 22516671 |
| dengue virus type 2 | EC50 | = | 460.0 | nM | 6.34 | Antiviral activity against DENV-2 RNA-dependent RNA polymerase infected in Afric... | 34274831 |
| dengue virus type 3 | EC50 | = | 850.0 | nM | 6.07 | Antiviral activity against DENV-3 RNA-dependent RNA polymerase infected in Afric... | 34274831 |
| dengue virus type 4 | EC50 | = | 870.0 | nM | 6.06 | Antiviral activity against DENV-4 RNA-dependent RNA polymerase infected in Afric... | 34274831 |
| dengue virus type 1 | EC50 | = | 960.0 | nM | 6.02 | Antiviral activity against DENV-1 RNA-dependent RNA polymerase infected in Afric... | 34274831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15456273 | 10.1021/jm040068f | ADMET | 5 |
| 15456273 | 10.1021/jm040068f | Nucleic Acid | 1 |
| 15456273 | 10.1021/jm040068f | NON-PROTEIN TARGET | 1 |
| 22516671 | 10.1016/j.bmc.2012.03.049 | Hepatitis C virus | 1 |
| 34274831 | 10.1016/j.ejmech.2021.113698 | dengue virus type 1 | 1 |
| 34274831 | 10.1016/j.ejmech.2021.113698 | dengue virus type 2 | 1 |
| 34274831 | 10.1016/j.ejmech.2021.113698 | dengue virus type 3 | 1 |
| 34274831 | 10.1016/j.ejmech.2021.113698 | dengue virus type 4 | 1 |
Data from ChEMBL 36 via Core Engine