Compound Detail
CHEMBL539697
DABIGATRAN ETEXILATE 💊 Approved Drug
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💊 Approved Drug
CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
Basic Information
| ChEMBL ID | CHEMBL539697 |
| Name | DABIGATRAN ETEXILATE |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | KSGXQBZTULBEEQ-UHFFFAOYSA-N |
| Therapeutic | ✓ Yes |
| Active Moiety | CHEMBL48361 |
5
Targets
8
Activities
2
Assay Types
12
PK Parameters
20
Publications
10
Known Names
14
Indications
Molecular Properties
627.8
MW (Da)
5.81
ALogP
10
HBA
3
HBD
151.5
PSA (Ų)
0.06
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2008 |
| Availability | Prescription |
| Chirality | Achiral |
Indications
Thrombosis Thrombosis Atrial Fibrillation Stroke Thromboembolism Venous Thromboembolism Venous Thrombosis Coronary Disease Carcinoma, Non-Small-Cell Lung Hematologic Diseases Non-alcoholic Fatty Liver Disease Prostatic Neoplasms Renal Insufficiency Renal Insufficiency, Chronic
ATC Classification
B01AE07
dabigatran etexilate
Level 1: BLOOD AND BLOOD FORMING ORGANS
Level 2: ANTITHROMBOTIC AGENTS
Activity Summary
IC50 7 meas. best 9.49
Ki 1 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Platelet CHEMBL4296519 | IC50 | 9.49 | 7.98 | 0.3 | 2 |
| Prothrombin CHEMBL204 | IC50 | 8.58 | 8.58 | 2.6 | 2 |
| Prothrombin CHEMBL204 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.49 | 6.49 | 326.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Thrombin CHEMBL2040703 | IC50 | 6.26 | 6.26 | 554.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 155.0 | ml/min | Homo sapiens |
| CL | 9.833 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 7.2 | % | Rattus norvegicus |
| F | 6.0 | % | Homo sapiens |
| F | 3.0 | % | Homo sapiens |
| F | 7.2 | % | Homo sapiens |
| F | 6.7 | % | Homo sapiens |
| F | 6.0 | % | Homo sapiens |
| F | 1.9 | % | Rattus norvegicus |
| MRT | 1.6 | hr | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| Vd | 0.85 | L.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Platelet | IC50 | = | 0.326 | nM | 9.49 | Antiplatelet activity in New Zealand rabbit platelet rich plasma assessed as inh... | 29432947 |
| Prothrombin | IC50 | = | 2.63 | nM | 8.58 | Inhibition of human thrombin preincubated for 10 mins using Ac-FVR-AMC as substr... | 26690913 |
| Prothrombin | IC50 | = | 2.61 | nM | 8.58 | Inhibition of human thrombin preincubated for 10 mins using Ac-FVR-AMC as substr... | 26690913 |
| Prothrombin | Ki | = | 4.5 | nM | 8.35 | Binding affinity to human thrombin | 23466230 |
| NON-PROTEIN TARGET | IC50 | = | 326.0 | nM | 6.49 | Antiplatelet activity against rabbit platelets assessed as inhibition of thrombi... | 23043765 |
| Platelet | IC50 | = | 337.0 | nM | 6.47 | Inhibition of thrombin-induced rabbit platelet aggregation compound pre-incubate... | 23466230 |
| Unchecked | IC50 | = | 340.0 | nM | 6.47 | Inhibition of thrombin-induced rabbit platelet aggregation after 4 hrs in presen... | 26537784 |
| Thrombin | IC50 | = | 554.0 | nM | 6.26 | Inhibition of rabbit thrombin-induced platelet aggregation in rabbit platelet-ri... | 27884512 |
Literature References
Data from ChEMBL 36 via Core Engine