Compound Detail
CHEMBL2435622
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
CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL2435622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMBJZTHVHMZAKN-NYVOZVTQSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
545.7
MW (Da)
3.82
ALogP
6
HBA
4
HBD
133.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.82
Ki 1 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1a CHEMBL3927 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1a | Ki | = | 65.0 | nM | 7.19 | Inhibition of SARS coronavirus 3CL-protease by fluorescence assay | 23994330 |
| Unchecked | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of SARS coronavirus 3CL-protease R188I mutant using H-TSAVLQSGFRK-NH2... | 23994330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23994330 | 10.1016/j.ejmech.2013.07.037 | Unchecked | 1 |
| 23994330 | 10.1016/j.ejmech.2013.07.037 | Replicase polyprotein 1a | 1 |
Data from ChEMBL 36 via Core Engine