Compound Detail
CHEMBL260273
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CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL260273 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGMLSHVZZKUDPN-AABGKKOBSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
2.70
ALogP
4
HBA
3
HBD
124.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 CHEMBL3736 | Ki | 9.89 | 9.675 | 0.1 | 2 |
| Carboxypeptidase A1 CHEMBL3481 | Ki | 9.3 | 9.3 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 | Ki | = | 0.13 | nM | 9.89 | Inhibition of ACE2 | 18324760 |
| Angiotensin-converting enzyme 2 | Ki | = | 0.35 | nM | 9.46 | Inhibition of ACE2 | 18324760 |
| Carboxypeptidase A1 | Ki | = | 0.5 | nM | 9.3 | Inhibition of bovine carboxypeptidase A | 18324760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18324760 | 10.1021/jm701275z | Angiotensin-converting enzyme 2 | 2 |
| 18324760 | 10.1021/jm701275z | Carboxypeptidase A1 | 1 |
| 18324760 | 10.1021/jm701275z | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine