Compound Detail
CHEMBL5425010
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CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)CCC3CCCCC3)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL5425010 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHNVTDRYCNJBAF-OEUJLIAZSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
431.6
MW (Da)
2.04
ALogP
4
HBA
2
HBD
95.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.25
IC50 1 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | EC50 | 6.25 | 6.25 | 560.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.02 | 6.02 | 960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 41.0 | nM | 7.39 | Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichi... | 37561993 |
| Replicase polyprotein 1ab | EC50 | = | 560.0 | nM | 6.25 | Inhibition of eGFP-fused SARS-CoV-2 main protease transfected in HEK293T/17 cell... | 37561993 |
| SARS-CoV-2 | EC50 | = | 960.0 | nM | 6.02 | Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in Vero E6 cells ass... | 37561993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37561993 | 10.1021/acs.jmedchem.3c00221 | Replicase polyprotein 1ab | 2 |
| 37561993 | 10.1021/acs.jmedchem.3c00221 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine