Compound Detail
CHEMBL5179577
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O=C(NCCCc1ccccc1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5179577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYVUXRRMNMASTR-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
6.48
ALogP
4
HBA
1
HBD
75.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.69
IC50 1 meas. best 5.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.69 | 5.69 | 2040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 1050.0 | nM | 5.98 | Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET sub... | 33891389 |
| SARS-CoV-2 | EC50 | = | 2040.0 | nM | 5.69 | Antiviral activity against SARS-Cov-2 USA-WA1/2020 isolate infected in African g... | 33891389 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33891389 | 10.1021/acs.jmedchem.1c00509 | Replicase polyprotein 1ab | 1 |
| 33891389 | 10.1021/acs.jmedchem.1c00509 | Vero C1008 | 1 |
| 33891389 | 10.1021/acs.jmedchem.1c00509 | SARS-CoV-2 | 1 |
| 33891389 | 10.1021/acs.jmedchem.1c00509 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine