Compound Detail
CHEMBL5429801
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CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=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](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL5429801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWWFUFVARXUGEB-ZHNGVTASSA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
2102.5
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.41
Kd 1 meas. best 8.04
Ki 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 CHEMBL3736 | Kd | 8.04 | 8.04 | 9.1 | 1 |
| Angiotensin-converting enzyme 2 CHEMBL3736 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Angiotensin-converting enzyme 2 CHEMBL3736 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 | Kd | = | 9.1 | nM | 8.04 | Binding affinity to human ACE2 assessed as binding constant by surface plasmon r... | 37433017 |
| Angiotensin-converting enzyme 2 | Ki | = | 18.0 | nM | 7.75 | Binding affinity to human ACE2 assessed as inhibition constant by surface plasmo... | 37433017 |
| Angiotensin-converting enzyme 2 | IC50 | = | 39.0 | nM | 7.41 | Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate in... | 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