Compound Detail
CHEMBL5081573
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CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL5081573 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJOKHTLVKFIIAW-UCYWEUSVSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
2271.4
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.75
Kd 1 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 CHEMBL3736 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Spike glycoprotein CHEMBL4662936 | Kd | 6.99 | 6.99 | 102.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of SARS-COV2 S-RBD binding to human ACE2 expressed in HEK293T cells u... | 34328726 |
| Spike glycoprotein | Kd | = | 102.0 | nM | 6.99 | Binding affinity to recombinant SARS-COV2 S-RBD incubated for 5 mins by microsca... | 34328726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34328726 | 10.1021/acs.jmedchem.1c00477 | Angiotensin-converting enzyme 2 | 3 |
| 34328726 | 10.1021/acs.jmedchem.1c00477 | Spike glycoprotein | 1 |
Data from ChEMBL 36 via Core Engine