Compound Detail
CHEMBL5415513
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CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)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](Cc3ccccc3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL5415513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQPNFZIMPYBJLB-LQOLZVFNSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
2275.7
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.54
IC50 1 meas. best 7.33
Ki 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 CHEMBL3736 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Angiotensin-converting enzyme 2 CHEMBL3736 | Kd | 7.54 | 7.54 | 29.0 | 1 |
| Angiotensin-converting enzyme 2 CHEMBL3736 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Angiotensin-converting enzyme CHEMBL1808 | Kd | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 | Ki | = | 21.0 | nM | 7.68 | Binding affinity to human ACE2 assessed as inhibition constant by surface plasmo... | 37433017 |
| Angiotensin-converting enzyme 2 | Kd | = | 29.0 | nM | 7.54 | Binding affinity to human ACE2 assessed as binding constant by surface plasmon r... | 37433017 |
| Angiotensin-converting enzyme 2 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate in... | 37433017 |
| Angiotensin-converting enzyme | Kd | = | 5100.0 | nM | 5.29 | 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