Compound Detail
CHEMBL41201
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O=C(N[C@H]1CCC[C@H]2CC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL41201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPNWKIYXGJWNLW-VGWMRTNUSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
376.5
MW (Da)
1.64
ALogP
4
HBA
3
HBD
86.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL4074 | IC50 | 8.3 | 8.3 | 5.0 | 2 |
| Neprilysin CHEMBL3369 | IC50 | 7.75 | 7.75 | 18.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 5.0 | nM | 8.3 | In vitro inhibition of Angiotensin I converting enzyme isolated from rabbit lung... | 8558518 |
| Angiotensin-converting enzyme | IC50 | = | 5.0 | nM | 8.3 | In vitro inhibition of ACE (Angiotensin I converting enzyme) isolated from rabbi... | 9171867 |
| Neprilysin | IC50 | = | 18.0 | nM | 7.75 | In vitro inhibition of purified rat kidney Neutral endopeptidase. | 8558518 |
| Neprilysin | IC50 | = | 18.0 | nM | 7.75 | In vitro inhibition of neutral endopeptidase purified from rat kidney using fluo... | 9171867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9171867 | 10.1021/jm970041e | Rattus norvegicus | 5 |
| 8558518 | 10.1021/jm950677a | Neprilysin | 1 |
| 8558518 | 10.1021/jm950677a | Angiotensin-converting enzyme | 1 |
| 8558518 | 10.1021/jm950677a | Rattus norvegicus | 1 |
| 9171867 | 10.1021/jm970041e | Neprilysin | 1 |
| 9171867 | 10.1021/jm970041e | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine