Compound Detail
CHEMBL5420202
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C[C@H](N)C(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSCCC3=O
Basic Information
| ChEMBL ID | CHEMBL5420202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXUITWFZUXOHSN-SVDRJTPKSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
2358.7
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.48
Kd 2 meas. best 6.46
Ki 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Angiotensin-converting enzyme CHEMBL1808 | Kd | 6.46 | 6.46 | 350.0 | 1 |
| Angiotensin-converting enzyme 2 CHEMBL3736 | Ki | 5.28 | 5.28 | 5200.0 | 1 |
| Angiotensin-converting enzyme 2 CHEMBL3736 | Kd | 4.96 | 4.96 | 11000.0 | 1 |
| Angiotensin-converting enzyme 2 CHEMBL3736 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 33.0 | nM | 7.48 | Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as subs... | 37433017 |
| Angiotensin-converting enzyme | Kd | = | 350.0 | nM | 6.46 | Binding affinity to human ACE assessed as binding constant by surface plasmon re... | 37433017 |
| Angiotensin-converting enzyme 2 | Ki | = | 5200.0 | nM | 5.28 | Binding affinity to human ACE2 assessed as inhibition constant by surface plasmo... | 37433017 |
| Angiotensin-converting enzyme 2 | Kd | = | 11000.0 | nM | 4.96 | Binding affinity to human ACE2 assessed as binding constant by surface plasmon r... | 37433017 |
| Angiotensin-converting enzyme 2 | IC50 | = | 12000.0 | nM | 4.92 | 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