Compound Detail
CHEMBL397974
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Basic Information
| ChEMBL ID | CHEMBL397974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHRJGHCQQPETRH-KQYNXXCUSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
286.7
MW (Da)
-0.91
ALogP
8
HBA
3
HBD
113.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.31
EC50 1 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 4.51 | 4.51 | 31000.0 | 1 |
| SARS-CoV CHEMBL4303836 | IC50 | 4.31 | 4.31 | 48700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.31 | 4.31 | 48700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 31000.0 | nM | 4.51 | Inhibition of HCV replication in Huh7 cells after 48 hrs by luciferase assay | 17766124 |
| SARS-CoV | IC50 | = | 48700.0 | nM | 4.31 | Antiviral activity against SARS-CoV Frankfurt1 in Vero E6 cells by plaque reduct... | 17336519 |
| Unchecked | IC50 | = | 48700.0 | nM | 4.31 | Inhibition of SARS-CoV 3CL protease using 2-aminobenzoyl-SVTLQSG-Tyr(NO2)-R as s... | 26878082 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7328597 | 10.1021/jm00140a006 | Laryngeal epithelioma cell line | 5 |
| 7328597 | 10.1021/jm00140a006 | Vero | 4 |
| 7143371 | 10.1021/jm00353a012 | Vero | 3 |
| 6092635 | 10.1021/jm00377a007 | Human alphaherpesvirus 1 | 2 |
| 6092635 | 10.1021/jm00377a007 | Vaccinia virus | 2 |
| 17336519 | 10.1016/j.bmcl.2007.02.026 | SARS-CoV | 2 |
| 20921305 | 10.1128/aac.01029-10 | Bacillus anthracis | 2 |
| 2999397 | 10.1021/jm00149a016 | Alpha-1A adrenergic receptor | 1 |
| 17336519 | 10.1016/j.bmcl.2007.02.026 | Vero | 1 |
| 17336519 | 10.1016/j.bmcl.2007.02.026 | Unchecked | 1 |
| 17766124 | 10.1016/j.bmc.2007.08.025 | Hepatitis C virus | 1 |
| 17766124 | 10.1016/j.bmc.2007.08.025 | ADMET | 1 |
| 17766124 | 10.1016/j.bmc.2007.08.025 | NON-PROTEIN TARGET | 1 |
| 20921305 | 10.1128/aac.01029-10 | J774.A1 | 1 |
| 26878082 | 10.1021/acs.jmedchem.5b01461 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine