Compound Detail
CHEMBL5195394
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COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NN(C[C@H]3CCNC3=O)C(=O)[C@H](F)Cl)cc12
Basic Information
| ChEMBL ID | CHEMBL5195394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJAWCLYVQLEZJN-AZOIQLNYSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
510.0
MW (Da)
1.85
ALogP
5
HBA
4
HBD
132.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.3
IC50 1 meas. best 7.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.81 | 7.81 | 15.6 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 7.3 | 6.9617 | 50.0 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 15.6 | nM | 7.81 | Inhibition of recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia... | 36229406 |
| SARS-CoV-2 | EC50 | = | 50.0 | nM | 7.3 | Antiviral activity against SARS CoV-2 delta TY11-927 infected in HEK293T cells t... | 36229406 |
| SARS-CoV-2 | EC50 | = | 58.8 | nM | 7.23 | Antiviral activity against SARS CoV-2 omicron TY38-873 BA.1 variant infected in ... | 36229406 |
| SARS-CoV-2 | EC50 | = | 103.0 | nM | 6.99 | Antiviral activity against SARS CoV-2 alpha QK002 infected in HEK293T cells tran... | 36229406 |
| SARS-CoV-2 | EC50 | = | 119.0 | nM | 6.92 | Antiviral activity against wild type SARS CoV-2 infected in HEK293T cells transf... | 36229406 |
| SARS-CoV-2 | EC50 | = | 121.0 | nM | 6.92 | Antiviral activity against SARS CoV-2 omicron TY38-873 BA.2 variant infected in ... | 36229406 |
| SARS-CoV-2 | EC50 | = | 389.0 | nM | 6.41 | Antiviral activity against wild type SARS CoV-2 infected in Vero E6 cells transf... | 36229406 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36229406 | 10.1021/acs.jmedchem.2c01081 | SARS-CoV-2 | 7 |
| 36229406 | 10.1021/acs.jmedchem.2c01081 | Replicase polyprotein 1ab | 1 |
| 36229406 | 10.1021/acs.jmedchem.2c01081 | HEK-293T | 1 |
| 36229406 | 10.1021/acs.jmedchem.2c01081 | Vero C1008 | 1 |
Data from ChEMBL 36 via Core Engine