Compound Detail
CHEMBL4110551
SITOKIREN 🧪 Phase III
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🧪 Phase III
COC(=O)NCCCn1nc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2ccc(C)nc21
Basic Information
| ChEMBL ID | CHEMBL4110551 |
| Name | SITOKIREN |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | GRTDDIZIUSADLD-CRAIPNDOSA-N |
1
Targets
4
Activities
1
Assay Types
9
PK Parameters
5
Publications
5
Known Names
4
Indications
1
Mechanisms
Molecular Properties
444.5
MW (Da)
1.53
ALogP
8
HBA
2
HBD
110.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Renin inhibitor | INHIBITOR | Renin | ✓ | ✓ |
Indications
Essential Hypertension Colitis, Ulcerative Diabetic Nephropathies Hypertension
Activity Summary
IC50 4 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 9.4 | 9.3875 | 0.4 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 528.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 124.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1725.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 260.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 36.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 94.87 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 29.15 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 24.0 | % | Rattus norvegicus |
| F | 16.0 | % | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.4 | nM | 9.4 | Inhibitory Assay: A substrate of synthetic peptide (Nma-KHPFHLVIHK(Dnp)-NH2) and... | - |
| Renin | IC50 | = | 0.4 | nM | 9.4 | Inhibition of human recombinant renin (67 to 406 residues) expressed in HEK293 c... | 35939295 |
| Renin | IC50 | = | 0.4 | nM | 9.4 | Inhibitory Activity Against Human Renin: A substrate of synthetic peptide (Nma-K... | - |
| Renin | IC50 | = | 0.45 | nM | 9.35 | Displacement of 125I-labeled angiotensin I from from human plasma renin by gamma... | 35939295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35939295 | 10.1021/acs.jmedchem.2c00834 | ADMET | 10 |
| 35939295 | 10.1021/acs.jmedchem.2c00834 | Cynomolgus monkey | 6 |
| 35939295 | 10.1021/acs.jmedchem.2c00834 | Renin | 2 |
| 35939295 | 10.1021/acs.jmedchem.2c00834 | Cytochrome P450 3A4 | 1 |
| 35939295 | 10.1021/acs.jmedchem.2c00834 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine