Compound Detail
CHEMBL4297502
AVORALSTAT 🧪 Phase III
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🧪 Phase III
C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1OC
Basic Information
| ChEMBL ID | CHEMBL4297502 |
| Name | AVORALSTAT |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | TUWMKPVJGGWGNL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
13
Publications
3
Known Names
1
Indications
1
Mechanisms
Molecular Properties
513.5
MW (Da)
3.77
ALogP
6
HBA
5
HBD
167.5
PSA (Ų)
0.20
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Plasma kallikrein inhibitor | INHIBITOR | Plasma kallikrein | ✓ | ✓ |
Indications
Angioedemas, Hereditary
Activity Summary
Ki 1 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasma kallikrein CHEMBL2000 | Ki | 9.59 | 9.59 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasma kallikrein | Ki | = | 0.26 | nM | 9.59 | Inhibition of purified human plasma kallikrein assessed as inhibition constant u... | 34436898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34436898 | 10.1021/acs.jmedchem.1c00511 | No relevant target | 2 |
| 34436898 | 10.1021/acs.jmedchem.1c00511 | Unchecked | 1 |
| 34436898 | 10.1021/acs.jmedchem.1c00511 | Plasma kallikrein | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine