Compound Detail
CHEMBL411942
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CC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL411942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIOXEMAVFAQQGW-AABGKKOBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
1.78
ALogP
5
HBA
4
HBD
150.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 CHEMBL3736 | Ki | 8.19 | 8.19 | 6.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 | Ki | = | 6.5 | nM | 8.19 | Inhibition of ACE2 | 18324760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18324760 | 10.1021/jm701275z | Angiotensin-converting enzyme 2 | 1 |
Data from ChEMBL 36 via Core Engine