Compound Detail
CHEMBL5284403
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O=C(NCCc1ccccc1)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CCCN1C(=O)COc1ccc(Cl)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL5284403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGGCUACTJGQILR-VJBMBRPKSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
603.5
MW (Da)
2.30
ALogP
6
HBA
3
HBD
133.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.58
EC50 1 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.58 | 5.14 | 2630.0 | 2 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.09 | 5.09 | 8030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2630.0 | nM | 5.58 | Inhibition of SARS-Cov-2 M pro expressed in Escherichia coli cells BL21(DE3) pre... | 36332546 |
| SARS-CoV-2 | EC50 | = | 8030.0 | nM | 5.09 | Antiviral activity against SARS-CoV-2 strain BetaCov/Belgium/GHB-03021/2020 infe... | 36332546 |
| Unchecked | IC50 | = | 20010.0 | nM | 4.7 | Inhibition of MERS-Cov M pro expressed in Escherichia coli cells BL21(DE3) prein... | 36332546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36332546 | 10.1016/j.ejmech.2022.114853 | Unchecked | 2 |
| 36332546 | 10.1016/j.ejmech.2022.114853 | SARS-CoV-2 | 2 |
| 36332546 | 10.1016/j.ejmech.2022.114853 | Vero C1008 | 2 |
| 36332546 | 10.1016/j.ejmech.2022.114853 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine