Compound Detail
CHEMBL4861071
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
Cn1cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL4861071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIJKUSPNZALBLD-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
565.4
MW (Da)
4.98
ALogP
7
HBA
1
HBD
99.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.1
IC50 2 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 7.1 | 6.87 | 80.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.04 | hr | Mus musculus |
| T1/2 | 0.09333 | hr | Homo sapiens |
| T1/2 | 0.08 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 44.0 | nM | 7.36 | Inhibition of recombinant SARS-CoV-2 main protease using Dabcyl-KTSAVLQ-SGFRKM-E... | 34408808 |
| Replicase polyprotein 1ab | IC50 | = | 44.0 | nM | 7.36 | Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli using [NH2-... | 37849558 |
| SARS-CoV-2 | EC50 | = | 80.0 | nM | 7.1 | Antiviral activity against SARS-CoV-2 isolate USA-WA1/2020 infected in Vero E6 c... | 34408808 |
| SARS-CoV-2 | EC50 | = | 175.0 | nM | 6.76 | Antiviral activity against SARS-CoV-2 infected in 16HBE14o- cells assessed as in... | 34408808 |
| SARS-CoV-2 | EC50 | = | 180.0 | nM | 6.75 | 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 |
| 34408808 | 10.1021/acsmedchemlett.1c00326 | SARS-CoV-2 | 2 |
| 34408808 | 10.1021/acsmedchemlett.1c00326 | Unchecked | 1 |
| 34408808 | 10.1021/acsmedchemlett.1c00326 | ADMET | 1 |
| 34408808 | 10.1021/acsmedchemlett.1c00326 | No relevant target | 1 |
| 34408808 | 10.1021/acsmedchemlett.1c00326 | Vero C1008 | 1 |
| 34408808 | 10.1021/acsmedchemlett.1c00326 | 16HBE14o- | 1 |
| 37849558 | 10.1021/acsmedchemlett.3c00335 | Replicase polyprotein 1ab | 1 |
| 37849558 | 10.1021/acsmedchemlett.3c00335 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine