Compound Detail
CHEMBL5189739
BEROTRALSTAT 💊 Approved Drug
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💊 Approved Drug
N#Cc1cccc([C@@H](NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
Basic Information
| ChEMBL ID | CHEMBL5189739 |
| Name | BEROTRALSTAT |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | UXNXMBYCBRBRFD-MUUNZHRXSA-N |
| Therapeutic | ✓ Yes |
3
Targets
16
Activities
2
Assay Types
24
PK Parameters
13
Publications
3
Known Names
2
Indications
Molecular Properties
562.6
MW (Da)
5.70
ALogP
6
HBA
3
HBD
108.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2020 |
| Availability | Prescription |
| Chirality | Single Enantiomer |
Indications
Angioedemas, Hereditary Angioedema
ATC Classification
B06AC06
berotralstat
Level 1: BLOOD AND BLOOD FORMING ORGANS
Level 2: OTHER HEMATOLOGICAL AGENTS
Activity Summary
IC50 9 meas. best 9.06
Ki 7 meas. best 9.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasma kallikrein CHEMBL2000 | Ki | 9.36 | 7.8514 | 0.4 | 7 |
| Plasma kallikrein CHEMBL2000 | IC50 | 9.06 | 8.2957 | 0.9 | 7 |
| Plasminogen CHEMBL1801 | IC50 | 5.4 | 5.4 | 3967.0 | 1 |
| Trypsin CHEMBL2095204 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2210.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1621.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4779.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1858.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6179.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 974.0 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 4154.0 | ng.hr.mL-1 | Macaca mulatta |
| CL | 27.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 81.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 30.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 73.0 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 0.242 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.773 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.475 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.673 | ug.mL-1 | Macaca mulatta |
| Cmax | 0.342 | ug.mL-1 | Macaca mulatta |
| F | 33.0 | % | Rattus norvegicus |
| F | 45.0 | % | Macaca mulatta |
| T1/2 | 10.1 | hr | Rattus norvegicus |
| T1/2 | 18.5 | hr | Rattus norvegicus |
| T1/2 | 18.3 | hr | Macaca mulatta |
| T1/2 | 22.7 | hr | Macaca mulatta |
| Tmax | 2.0 | hr | Rattus norvegicus |
| Tmax | 4.7 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34436898 | 10.1021/acs.jmedchem.1c00511 | ADMET | 25 |
| 34436898 | 10.1021/acs.jmedchem.1c00511 | Unchecked | 9 |
| 34436898 | 10.1021/acs.jmedchem.1c00511 | Plasma kallikrein | 8 |
| 34436898 | 10.1021/acs.jmedchem.1c00511 | No relevant target | 2 |
| 34436898 | 10.1021/acs.jmedchem.1c00511 | Trypsin | 1 |
| 34436898 | 10.1021/acs.jmedchem.1c00511 | Prothrombin | 1 |
| 34436898 | 10.1021/acs.jmedchem.1c00511 | Plasminogen | 1 |
| 34436898 | 10.1021/acs.jmedchem.1c00511 | Tissue-type plasminogen activator | 1 |
| 34436898 | 10.1021/acs.jmedchem.1c00511 | Adenomatous polyposis coli protein | 1 |
| 34436898 | 10.1021/acs.jmedchem.1c00511 | Complement C1s subcomponent | 1 |
| 34436898 | 10.1021/acs.jmedchem.1c00511 | Coagulation factor X | 1 |
| 34436898 | 10.1021/acs.jmedchem.1c00511 | Coagulation factor XII | 1 |
| 36439976 | 10.1039/d2md00206j | Plasma kallikrein | 1 |
Data from ChEMBL 36 via Core Engine