Compound Detail
CHEMBL5434946
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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](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5434946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEGLLGCTQHVTPQ-JJIRPMSOSA-N |
1
Targets
3
Activities
3
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
2016.4
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.0
Kd 1 meas. best 8.57
Ki 1 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 CHEMBL3736 | Kd | 8.57 | 8.57 | 2.7 | 1 |
| Angiotensin-converting enzyme 2 CHEMBL3736 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Angiotensin-converting enzyme 2 CHEMBL3736 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.3 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 | Kd | = | 2.7 | nM | 8.57 | Binding affinity to human ACE2 assessed as binding constant by surface plasmon r... | 37433017 |
| Angiotensin-converting enzyme 2 | Ki | = | 4.5 | nM | 8.35 | Binding affinity to human ACE2 assessed as inhibition constant by surface plasmo... | 37433017 |
| Angiotensin-converting enzyme 2 | IC50 | = | 10.0 | nM | 8.0 | 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 |
| 37433017 | 10.1021/acs.jmedchem.3c00710 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine