Compound Detail
CHEMBL1092796
IGUESTERIN Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC1=CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL1092796 |
| Name | IGUESTERIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLMDVQMCMIGPEK-IPTPSVHJSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
404.6
MW (Da)
7.16
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.1
IC50 1 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL5118 | Ki | 6.1 | 6.1 | 800.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.1 | 6.1 | 800.0 | 1 |
| Replicase polyprotein 1ab CHEMBL5118 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Ki | = | 800.0 | nM | 6.1 | Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of ... | 20167482 |
| Unchecked | Ki | = | 800.0 | nM | 6.1 | Binding affinity to SARS CoV Main protease incubated for 20 mins by reverse-phas... | 34798775 |
| Replicase polyprotein 1ab | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of ... | 20167482 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20167482 | 10.1016/j.bmcl.2010.01.152 | Replicase polyprotein 1ab | 2 |
| 34798775 | 10.1021/acs.jmedchem.1c00409 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine