Compound Detail
CHEMBL276690
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O=P(O)(O)C(Cc1cccc2c1OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
Basic Information
| ChEMBL ID | CHEMBL276690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVTHDQIYTRAPLI-AIBWNMTMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
493.5
MW (Da)
3.22
ALogP
7
HBA
4
HBD
142.5
PSA (Ų)
0.26
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL1944 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Endothelin-converting enzyme 1 CHEMBL4791 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | IC50 | = | 0.7 | nM | 9.15 | Inhibition of neutral endopeptidase 24.11(NEP) | - |
| Endothelin-converting enzyme 1 | IC50 | = | 110.0 | nM | 6.96 | In vitro inhibition against recombinant human Endothelin converting enzyme 1 act... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00159-5 | Endothelin-converting enzyme 1 | 2 |
| - | 10.1016/S0960-894X(97)00159-5 | Neprilysin | 1 |
Data from ChEMBL 36 via Core Engine