Compound Detail
CHEMBL3275868
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Basic Information
| ChEMBL ID | CHEMBL3275868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEHLQFUBQVMQCB-UHFFFAOYSA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
250.2
MW (Da)
2.85
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.68
IC50 1 meas. best 4.96
Ki 1 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.91 | 4.91 | 12310.0 | 1 |
| dengue virus type 3 CHEMBL612717 | EC50 | 4.68 | 4.68 | 21000.0 | 1 |
| dengue virus type 2 CHEMBL613966 | EC50 | 4.41 | 4.41 | 39190.0 | 1 |
| dengue virus type 1 CHEMBL613360 | EC50 | 4.33 | 4.33 | 46570.0 | 1 |
| dengue virus type 4 CHEMBL613728 | EC50 | 4.25 | 4.25 | 55850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of recombinant West Nile virus NS2B-NS3 protease using pERTKR-AMC as ... | 29499491 |
| Unchecked | Ki | = | 12310.0 | nM | 4.91 | Non-competitive inhibition of recombinant West Nile virus NS2B-NS3 protease usin... | 29499491 |
| dengue virus type 3 | EC50 | = | 21000.0 | nM | 4.68 | Antiviral activity against Dengue virus 3 infected in African green monkey Vero ... | 29499491 |
| dengue virus type 2 | EC50 | = | 39190.0 | nM | 4.41 | Antiviral activity against Dengue virus 2 infected in African green monkey Vero ... | 29499491 |
| dengue virus type 1 | EC50 | = | 46570.0 | nM | 4.33 | Antiviral activity against Dengue virus 1 infected in African green monkey Vero ... | 29499491 |
| dengue virus type 4 | EC50 | = | 55850.0 | nM | 4.25 | Antiviral activity against Dengue virus 4 infected in African green monkey Vero ... | 29499491 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29499491 | 10.1016/j.ejmech.2018.02.037 | Unchecked | 8 |
| 1255669 | 10.1021/jm00225a022 | Sarcoma-180 | 1 |
| 29499491 | 10.1016/j.ejmech.2018.02.037 | Vero | 1 |
| 29499491 | 10.1016/j.ejmech.2018.02.037 | dengue virus type 1 | 1 |
| 29499491 | 10.1016/j.ejmech.2018.02.037 | dengue virus type 2 | 1 |
| 29499491 | 10.1016/j.ejmech.2018.02.037 | dengue virus type 3 | 1 |
| 29499491 | 10.1016/j.ejmech.2018.02.037 | dengue virus type 4 | 1 |
Data from ChEMBL 36 via Core Engine