Compound Detail
CHEMBL5403774
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CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL5403774 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTBGJDYOVWSUBK-FZWOKBRSSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
2192.7
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.59
Kd 2 meas. best 8.92
Ki 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 CHEMBL3736 | Kd | 8.92 | 8.92 | 1.2 | 1 |
| Angiotensin-converting enzyme 2 CHEMBL3736 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Angiotensin-converting enzyme 2 CHEMBL3736 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Angiotensin-converting enzyme CHEMBL1808 | Kd | 5.42 | 5.42 | 3800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 | Kd | = | 1.2 | nM | 8.92 | Binding affinity to human ACE2 assessed as binding constant by surface plasmon r... | 37433017 |
| Angiotensin-converting enzyme 2 | Ki | = | 1.2 | nM | 8.92 | Binding affinity to human ACE2 assessed as inhibition constant by surface plasmo... | 37433017 |
| Angiotensin-converting enzyme 2 | IC50 | = | 2.6 | nM | 8.59 | Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate in... | 37433017 |
| Angiotensin-converting enzyme | IC50 | = | 22.0 | nM | 7.66 | Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as subs... | 37433017 |
| Angiotensin-converting enzyme | Kd | = | 3800.0 | nM | 5.42 | Binding affinity to human ACE assessed as binding constant by surface plasmon re... | 37433017 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37433017 | 10.1021/acs.jmedchem.3c00710 | Angiotensin-converting enzyme 2 | 3 |
| 37433017 | 10.1021/acs.jmedchem.3c00710 | Angiotensin-converting enzyme | 2 |
Data from ChEMBL 36 via Core Engine