Compound Detail
CHEMBL5560356
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O=C[C@H](CC1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL5560356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPKJGHVHQWJOOT-ZDZADGERSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
2.45
ALogP
4
HBA
4
HBD
120.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.28
EC50 1 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1a CHEMBL3927 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.28 | 6.28 | 530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 53.0 | nM | 7.28 | Inhibition of SARS-CoV-2 Main protease (Mpro) by FRET assay | 38711345 |
| Replicase polyprotein 1a | IC50 | = | 53.0 | nM | 7.28 | Inhibition of SARS-CoV MPro transfected in Escherichia coli BL21 (DE3) using Dab... | 37659195 |
| SARS-CoV-2 | EC50 | = | 530.0 | nM | 6.28 | Antiviral activity against SARS-CoV-2 infected in african green monkey Vero E6 c... | 37659195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38711345 | 10.1021/acs.jmedchem.3c01825 | Replicase polyprotein 1ab | 1 |
| 37659195 | 10.1016/j.ejmech.2023.115772 | Replicase polyprotein 1a | 1 |
| 37659195 | 10.1016/j.ejmech.2023.115772 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine