Compound Detail
CHEMBL4785828
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CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4785828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSOMEPNRURTMFY-UDQAZMFFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
3607.9
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 CHEMBL3736 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
| Spike glycoprotein CHEMBL4802007 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 | IC50 | = | 94.0 | nM | 7.03 | Inhibition of SARS-COV2 S-RBD binding to human ACE2 by ITC assay | 34328726 |
| Spike glycoprotein | IC50 | = | 100.0 | nM | 7.0 | Inhibition of spike protein in SARS-CoV infected in human HeLa cells haboring wi... | 33007557 |
| SARS-CoV-2 | IC50 | = | 100000.0 | nM | 4.0 | Antiviral activity against SARS-COV2 infected in HeLa cells expressing ACE2 prei... | 34328726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33007557 | 10.1016/j.bmc.2020.115745 | Spike glycoprotein | 1 |
| 34328726 | 10.1021/acs.jmedchem.1c00477 | Angiotensin-converting enzyme 2 | 1 |
| 34328726 | 10.1021/acs.jmedchem.1c00477 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine