Compound Detail
CHEMBL5430631
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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](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL5430631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOGHBTFKIFSBRS-ZHTUCRFGSA-N |
1
Targets
3
Activities
3
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
2140.6
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.31
Kd 1 meas. best 10.31
Ki 1 meas. best 9.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 CHEMBL3736 | Kd | 10.31 | 10.31 | 0.0 | 1 |
| Angiotensin-converting enzyme 2 CHEMBL3736 | Ki | 9.66 | 9.66 | 0.2 | 1 |
| Angiotensin-converting enzyme 2 CHEMBL3736 | IC50 | 9.31 | 9.31 | 0.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 7.0 | 10^6/M/s | Homo sapiens |
| T1/2 | 0.5556 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 | Kd | = | 0.049 | nM | 10.31 | Binding affinity to human ACE2 assessed as binding constant by surface plasmon r... | 37433017 |
| Angiotensin-converting enzyme 2 | Ki | = | 0.22 | nM | 9.66 | Binding affinity to human ACE2 assessed as inhibition constant by surface plasmo... | 37433017 |
| Angiotensin-converting enzyme 2 | IC50 | = | 0.49 | nM | 9.31 | 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 | 6 |
| 37433017 | 10.1021/acs.jmedchem.3c00710 | Angiotensin-converting enzyme | 2 |
| 37433017 | 10.1021/acs.jmedchem.3c00710 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine