Compound Detail
CHEMBL147964
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O=P(O)(O)C(CCc1cccc2ccccc12)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)c1nnn[nH]1
Basic Information
| ChEMBL ID | CHEMBL147964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUPJIGTXAYPCTF-BXXZMZEQSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
527.5
MW (Da)
5.26
ALogP
6
HBA
4
HBD
137.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-converting enzyme 1 CHEMBL4791 | IC50 | 8.59 | 7.475 | 2.6 | 2 |
| Neprilysin CHEMBL3369 | IC50 | 6.68 | 5.785 | 210.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-converting enzyme 1 | IC50 | = | 2.6 | nM | 8.59 | In Vitro inhibition of recombinant human endothelin converting enzyme-1 | 10669576 |
| Neprilysin | IC50 | = | 210.0 | nM | 6.68 | In vitro inhibition of rat neutral endopeptidase | 10669576 |
| Endothelin-converting enzyme 1 | IC50 | = | 440.0 | nM | 6.36 | In Vitro inhibition of recombinant human endothelin converting enzyme-1 | 10669576 |
| Neprilysin | IC50 | = | 13000.0 | nM | 4.89 | In vitro inhibition of rat neutral endopeptidase | 10669576 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10669576 | 10.1021/jm990507o | Endothelin-converting enzyme 1 | 4 |
| 10669576 | 10.1021/jm990507o | Neprilysin | 2 |
| 10669576 | 10.1021/jm990507o | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine