Compound Detail
CHEMBL5187830
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Basic Information
| ChEMBL ID | CHEMBL5187830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIPWZZBPFRFZBX-HXUWFJFHSA-N |
1
Targets
4
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
1.87
ALogP
6
HBA
2
HBD
84.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 9.05 | 8.895 | 0.9 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 90.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 90.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.9 | nM | 9.05 | Inhibition of human recombinant renin (67 to 406 residues) expressed in HEK293 c... | 35939295 |
| Renin | IC50 | = | 0.9 | nM | 9.05 | Inhibition of human recombinant renin using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-... | 35978678 |
| Renin | IC50 | = | 1.8 | nM | 8.74 | Displacement of 125I-labeled angiotensin I from from human plasma renin by gamma... | 35939295 |
| Renin | IC50 | = | 1.8 | nM | 8.74 | Inhibition of renin activity in human plasma by competitive radio immunoassay | 35978678 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35939295 | 10.1021/acs.jmedchem.2c00834 | Renin | 2 |
| 35978678 | 10.1021/acsmedchemlett.2c00280 | Renin | 2 |
| 35939295 | 10.1021/acs.jmedchem.2c00834 | ADMET | 1 |
| 35939295 | 10.1021/acs.jmedchem.2c00834 | Cytochrome P450 3A4 | 1 |
| 35978678 | 10.1021/acsmedchemlett.2c00280 | Mus musculus | 1 |
| 35978678 | 10.1021/acsmedchemlett.2c00280 | ADMET | 1 |
| 35978678 | 10.1021/acsmedchemlett.2c00280 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine