Compound Detail
CHEMBL298827
(S)-THIORPHAN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL298827 |
| Name | (S)-THIORPHAN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJJKNPQAGWVLDQ-SNVBAGLBSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
253.3
MW (Da)
0.98
ALogP
3
HBA
3
HBD
66.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.82
IC50 3 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL1944 | Ki | 8.82 | 8.7333 | 1.5 | 3 |
| Neprilysin CHEMBL3369 | IC50 | 8.72 | 8.72 | 1.9 | 2 |
| Neprilysin CHEMBL3369 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Angiotensin-converting enzyme CHEMBL1808 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | Ki | = | 1.5 | nM | 8.82 | Inhibition of human recombinant NEP using Suc-Ala-Ala-Phe-AMC as substrate after... | 24927250 |
| Neprilysin | IC50 | = | 1.9 | nM | 8.72 | Compound was tested for inhibition of rat kidney neutral endopeptidase | - |
| Neprilysin | IC50 | = | 1.9 | nM | 8.72 | Concentration for 50% inhibition of activity of rat kidney enkephalinase | 3517331 |
| Neprilysin | Ki | = | 1.9 | nM | 8.72 | Inhibition of neutral endopeptidase (NEP). | - |
| Neprilysin | Ki | = | 1.9 | nM | 8.72 | Binding affinity to neutral endopeptidase (unknown origin) assessed as inhibitio... | 27690430 |
| Neprilysin | Ki | = | 2.2 | nM | 8.66 | Compound was evaluated for inhibition of recombinant human neprilysin(NEP). | - |
| Angiotensin-converting enzyme | Ki | = | 130.0 | nM | 6.89 | Binding affinity to angiotensin-converting enzyme (unknown origin) assessed as i... | 27690430 |
| Unchecked | IC50 | = | 1800.0 | nM | 5.75 | Compound was tested for inhibition of thermolysine, a bacterial zinc-endopeptida... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00448-9 | Neprilysin | 1 |
| - | 10.1016/0960-894X(96)00375-7 | Neprilysin | 1 |
| - | 10.1016/0960-894X(96)00375-7 | Unchecked | 1 |
| 3517331 | 10.1021/jm00155a027 | Neprilysin | 1 |
| - | 10.1016/0960-894X(96)00367-8 | Neprilysin | 1 |
| 24927250 | 10.1021/jm500602h | Neprilysin | 1 |
| 24927250 | 10.1021/jm500602h | Rattus norvegicus | 1 |
| 27690430 | 10.1021/acs.jmedchem.6b01029 | Angiotensin-converting enzyme | 1 |
| 27690430 | 10.1021/acs.jmedchem.6b01029 | Neprilysin | 1 |
| 27690430 | 10.1021/acs.jmedchem.6b01029 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine