Compound Detail
CHEMBL31601
REMIKIREN 🧪 Phase II
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🧪 Phase II
CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
Basic Information
| ChEMBL ID | CHEMBL31601 |
| Name | REMIKIREN |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | UXIGZRQVLGFTOU-VQXQMPIVSA-N |
1
Targets
3
Activities
3
Assay Types
9
PK Parameters
14
Publications
5
Known Names
1
Indications
Molecular Properties
630.9
MW (Da)
3.10
ALogP
7
HBA
5
HBD
161.5
PSA (Ų)
0.20
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Cardiovascular Diseases
ATC Classification
C09XA01
remikiren
Level 1: CARDIOVASCULAR SYSTEM
Level 2: AGENTS ACTING ON THE RENIN-ANGIOTENSIN SYSTEM
Activity Summary
IC50 1 meas. best 10.6
Kd 1 meas. best 9.88
Ki 1 meas. best 9.15
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 119.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 19.6 | mL.min-1.kg-1 | Homo sapiens |
| CL | 119.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 20.0 | mL.min-1.kg-1 | Macaca |
| CL | 25.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 0.2 | % | Homo sapiens |
| F | 1.0 | % | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.025 | nM | 10.6 | In vitro inhibitory activity against purified recombinant human renin | 10360744 |
| Renin | Kd | = | 0.131 | nM | 9.88 | Binding affinity to renin (unknown origin) | 31188592 |
| Renin | Ki | = | 0.7 | nM | 9.15 | Binding affinity against aspartic protease renin. | 10669559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15920768 | 10.1002/jps.20373 | ADMET | 8 |
| 16019946 | 10.1080/00498250400028197 | ADMET | 4 |
| 10602692 | 10.1021/jm991030j | Rattus norvegicus | 2 |
| 10602692 | 10.1021/jm991030j | Canis familiaris | 2 |
| 10602692 | 10.1021/jm991030j | Homo sapiens | 2 |
| 10669559 | 10.1021/jm990412m | ADMET | 1 |
| 10669559 | 10.1021/jm990412m | Renin | 1 |
| 10360744 | 10.1016/s0960-894x(99)00195-x | Renin | 1 |
| 19734051 | 10.1016/j.bmc.2009.08.022 | Caco-2 | 1 |
| 21458999 | 10.1016/j.bmc.2011.03.011 | Caco-2 | 1 |
| 22096083 | 10.1124/dmd.111.041665 | ADMET | 1 |
| 22096083 | 10.1124/dmd.111.041665 | No relevant target | 1 |
| 31188592 | 10.1021/acs.jmedchem.8b01732 | Renin | 1 |
| 35978678 | 10.1021/acsmedchemlett.2c00280 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine