Compound Detail
CHEMBL5428134
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O=c1[nH]cccc1-c1cn(-c2cc(Cl)cc(OCc3ccccc3Cl)c2)c(=O)n(-c2cccnc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL5428134 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWIMGROBCXMNMC-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
533.4
MW (Da)
4.62
ALogP
7
HBA
1
HBD
99.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.89
IC50 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.05 | hr | Mus musculus |
| T1/2 | 0.4633 | hr | Homo sapiens |
| T1/2 | 0.33 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 9.0 | nM | 8.05 | Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli using [NH2-... | 37849558 |
| SARS-CoV-2 | EC50 | = | 130.0 | nM | 6.89 | Antiviral activity against SARS-CoV-2 expressing NLuc infected in VeroE6/TMPRSS2... | 37849558 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37849558 | 10.1021/acsmedchemlett.3c00335 | ADMET | 6 |
| 37849558 | 10.1021/acsmedchemlett.3c00335 | Replicase polyprotein 1ab | 1 |
| 37849558 | 10.1021/acsmedchemlett.3c00335 | SARS-CoV-2 | 1 |
| 37849558 | 10.1021/acsmedchemlett.3c00335 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine