Compound Detail
CHEMBL4867191
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O=c1[nH]cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4867191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBYZCSUBKCAJAK-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
551.4
MW (Da)
4.97
ALogP
6
HBA
2
HBD
109.8
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 6.0
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.7 | 7.625 | 20.0 | 2 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.0 | 5.6667 | 1000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 20.0 | nM | 7.7 | Inhibition of SARS-CoV-2 3CL protease | 34995923 |
| Unchecked | IC50 | = | 28.0 | nM | 7.55 | Inhibition of recombinant SARS-CoV-2 main protease using Dabcyl-KTSAVLQ-SGFRKM-E... | 34408808 |
| Replicase polyprotein 1ab | IC50 | = | 28.0 | nM | 7.55 | Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli using [NH2-... | 37849558 |
| SARS-CoV-2 | EC50 | = | 1000.0 | nM | 6.0 | Antiviral activity against SARS-CoV-2 isolate USA-WA1/2020 infected in Vero E6 c... | 34408808 |
| SARS-CoV-2 | EC50 | = | 3200.0 | nM | 5.5 | Antiviral activity against SARS-CoV-2 infected in 16HBE14o- cells assessed as in... | 34408808 |
| SARS-CoV-2 | EC50 | = | 3200.0 | nM | 5.5 | Antiviral activity against SARS-CoV-2 expressing NLuc infected in VeroE6/TMPRSS2... | 37849558 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 34995923 | 10.1016/j.ejmech.2021.114046 | Unchecked | 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