Compound Detail
CHEMBL4650322
RUNCACIGUAT 🧪 Phase II
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🧪 Phase II
C[C@H]([C@H](C(=O)Nc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4650322 |
| Name | RUNCACIGUAT |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | NCRMKIWHFXSBGZ-CNBXIYLPSA-N |
4
Targets
5
Activities
2
Assay Types
9
PK Parameters
9
Publications
1
Known Names
2
Indications
1
Mechanisms
Molecular Properties
488.3
MW (Da)
6.88
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Soluble guanylate cyclase activator | ACTIVATOR | Soluble guanylate cyclase | ✓ | ✓ |
Indications
Diabetic Retinopathy Renal Insufficiency, Chronic
Activity Summary
IC50 3 meas. best 7.41
EC50 2 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 8.68 | 8.315 | 2.1 | 2 |
| Aorta CHEMBL4651286 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Coronary artery CHEMBL4845612 | IC50 | 6.86 | 6.86 | 137.0 | 1 |
| Saphenous artery CHEMBL4845615 | IC50 | 6.7 | 6.7 | 199.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.21 | L/Kg.hr | Rattus norvegicus |
| CL | 1.4 | L/Kg.hr | Canis lupus familiaris |
| CL | 0.16 | L/Kg.hr | Macaca fascicularis |
| F | 95.0 | % | Rattus norvegicus |
| F | 48.0 | % | Canis lupus familiaris |
| F | 81.0 | % | Macaca fascicularis |
| T1/2 | 7.5 | hr | Rattus norvegicus |
| T1/2 | 4.3 | hr | Canis lupus familiaris |
| T1/2 | 10.0 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 2.1 | nM | 8.68 | Activation of recombinant rat sGC expressed in CHO cells pretreated with ODQ for... | 33872507 |
| Unchecked | EC50 | = | 11.2 | nM | 7.95 | Activation of recombinant rat sGC expressed in CHO cells by luminescence assay | 33872507 |
| Aorta | IC50 | = | 39.0 | nM | 7.41 | Vasorelaxant activity in Chinchilla rabbit aortic ring assessed as inhibition of... | 33872507 |
| Coronary artery | IC50 | = | 137.0 | nM | 6.86 | Vasorelaxant activity in porcine coronary artery assessed as inhibition of U-466... | 33872507 |
| Saphenous artery | IC50 | = | 199.0 | nM | 6.7 | Vasorelaxant activity in Chinchilla rabbit saphenous artery assessed as inhibiti... | 33872507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33872507 | 10.1021/acs.jmedchem.0c02154 | ADMET | 12 |
| 33872507 | 10.1021/acs.jmedchem.0c02154 | Unchecked | 9 |
| 33872507 | 10.1021/acs.jmedchem.0c02154 | Rattus norvegicus | 9 |
| 33872507 | 10.1021/acs.jmedchem.0c02154 | Guanylate cyclase soluble subunit alpha-1 | 6 |
| 33872507 | 10.1021/acs.jmedchem.0c02154 | Heart | 2 |
| 33872507 | 10.1021/acs.jmedchem.0c02154 | Cytochrome P450 3A4 | 1 |
| 33872507 | 10.1021/acs.jmedchem.0c02154 | Saphenous artery | 1 |
| 33872507 | 10.1021/acs.jmedchem.0c02154 | Aorta | 1 |
| 33872507 | 10.1021/acs.jmedchem.0c02154 | Coronary artery | 1 |
Data from ChEMBL 36 via Core Engine