Compound Detail
CHEMBL3600721
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Basic Information
| ChEMBL ID | CHEMBL3600721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZALEHHAYIXXFT-SNVBAGLBSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
211.3
MW (Da)
-0.10
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.42
EC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | IC50 | 3.39 | 3.39 | 410000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 380.0 | nM | 6.42 | Allosteric inhibition of Flavivirus NS2B-NS3 protease | 31980339 |
| Unchecked | EC50 | = | 1000.0 | nM | 6.0 | Allosteric inhibition of Flavivirus NS2B-NS3 protease by cell based assay | 31980339 |
| Baculoviral IAP repeat-containing protein 2 | IC50 | = | 410000.0 | nM | 3.39 | Antagonist activity at cIAP1-BIR3 domain (unknown origin) assessed as inhibition... | 26218264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31980339 | 10.1016/j.bmcl.2020.126965 | Unchecked | 2 |
| 26218264 | 10.1021/acs.jmedchem.5b00706 | E3 ubiquitin-protein ligase XIAP | 1 |
| 26218264 | 10.1021/acs.jmedchem.5b00706 | Baculoviral IAP repeat-containing protein 2 | 1 |
Data from ChEMBL 36 via Core Engine