Compound Detail
CHEMBL299181
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Basic Information
| ChEMBL ID | CHEMBL299181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKSMLLXRBFIIDE-CFVMTHIKSA-N |
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
364.5
MW (Da)
1.36
ALogP
4
HBA
3
HBD
86.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Angiotensin-converting enzyme CHEMBL4074 | IC50 | 8.4 | 8.4 | 4.0 | 2 |
| Neprilysin CHEMBL1944 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
| Neprilysin CHEMBL3369 | IC50 | 8.18 | 8.18 | 6.6 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1667 | hr | Rattus norvegicus |
| T1/2 | 0.1667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 4.0 | nM | 8.4 | Tested in vitro for inhibition of Angiotensin converting enzyme (ACE) | - |
| Angiotensin-converting enzyme | IC50 | = | 4.0 | nM | 8.4 | In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using H... | - |
| Angiotensin-converting enzyme | IC50 | = | 4.0 | nM | 8.4 | Inhibition of rabbit lung angiotensin-converting enzyme | 27690430 |
| Neprilysin | IC50 | = | 6.6 | nM | 8.18 | Tested in vitro for inhibition of neutral endopeptidase (NEP) | - |
| Neprilysin | IC50 | = | 6.6 | nM | 8.18 | In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric as... | - |
| Neprilysin | IC50 | = | 6.6 | nM | 8.18 | Binding affinity to rat kidney neutral endopeptidase | 27690430 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80372-3 | Rattus norvegicus | 2 |
| - | 10.1016/S0960-894X(01)80371-1 | Rattus norvegicus | 2 |
| 27690430 | 10.1021/acs.jmedchem.6b01029 | Angiotensin-converting enzyme | 2 |
| - | 10.1016/S0960-894X(01)80372-3 | Neprilysin | 1 |
| - | 10.1016/S0960-894X(01)80372-3 | Angiotensin-converting enzyme | 1 |
| - | 10.1016/S0960-894X(01)80371-1 | Neprilysin | 1 |
| - | 10.1016/S0960-894X(01)80371-1 | Angiotensin-converting enzyme | 1 |
| 27690430 | 10.1021/acs.jmedchem.6b01029 | Neprilysin | 1 |
Data from ChEMBL 36 via Core Engine