Compound Detail
CHEMBL358631
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Basic Information
| ChEMBL ID | CHEMBL358631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQQQDEPAGWLQFV-QHCPKHFHSA-N |
1
Targets
1
Activities
1
Assay Types
9
PK Parameters
6
Publications
0
Known Names
Molecular Properties
482.5
MW (Da)
3.67
ALogP
5
HBA
4
HBD
125.0
PSA (Ų)
0.29
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL3369 | IC50 | 6.62 | 6.62 | 238.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1 | hr | - |
| T1/2 | 0.1 | hr | - |
| T1/2 | 6.0 | hr | - |
| T1/2 | 0.55 | hr | - |
| T1/2 | 0.51 | hr | - |
| T1/2 | 9.4 | hr | Rattus norvegicus |
| T1/2 | 38.0 | hr | Canis lupus familiaris |
| T1/2 | 7.8 | hr | Cercopithecidae |
| T1/2 | 4.2 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | IC50 | = | 238.0 | nM | 6.62 | In vitro inhibition of Neutral endopeptidase (NEP) enzyme | 8120868 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80259-6 | ADMET | 7 |
| - | 10.1016/S0960-894X(01)80259-6 | No relevant target | 3 |
| 8120868 | 10.1021/jm00030a009 | Unchecked | 1 |
| 8120868 | 10.1021/jm00030a009 | Neprilysin | 1 |
| - | 10.1016/S0960-894X(01)80259-6 | Rattus norvegicus | 1 |
| - | 10.1016/S0960-894X(01)80259-6 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine