DABIGATRAN
ID: CHEMBL48361
Name: DABIGATRAN
Max Phase:
Phase 3
Learn more
Molecular Formula: C25H25N7O3
Molecular Weight: 471.52
Molecule Type: Small molecule
Synonyms and Trade Names:
BIBR-953
BIBR 953 ZW
BIBR-953-ZW
DABIGATRAN
PRADAXA (DABIGATRAN)
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Click on a chip to see all the compounds that belong to the
corresponding source.
Alternative forms of compound CHEMBL48361
5
Showing 1-5
out of 11 records
| # | MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|---|---|---|---|---|---|
| 1. |
Wounds and Injuries
|
injury
| 3 | |||
| 2. |
Atrial Fibrillation
|
atrial fibrillation
| 3 | |||
| 3. |
Thromboembolism
|
Thromboembolism
| 3 | |||
| 4. |
Hematoma
|
hematoma
| 3 | |||
| 5. |
Venous Thromboembolism
|
venous thromboembolism
| 3 |
Showing 1-5
out of 11 records
5
Showing 1-1
out of 1 records
| # | Mechanism of Action | Action Type | Target ChEMBL ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|---|---|---|---|---|---|---|---|
| 1. |
Thrombin inhibitor
|
INHIBITOR
|
Thrombin
|
SINGLE PROTEIN
|
Homo sapiens
|
---
|
Showing 1-1
out of 1 records
Bioactivity Summary
Total
164
AC50
IC50
Activity
Ki
Inhibition
EC50
Potency
CD
ED2
F
PPB
T1/2
TIME
Tmax
Target Summary
Total
88
Membrane receptor
Enzyme
N/A
Ion channel
Transporter
Transcription factor
Epigenetic regulator
Other nuclear protein
Unclassified protein
Histogram Settings
|
Total
25
Journal:
Eur J Med Chem
J Med Chem
Bioorg Med Chem
N/A
Nat Commun
The table below displays ChEMBL targets which are predicted to interact with DABIGATRAN (CHEMBL48361). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not DABIGATRAN (CHEMBL48361) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4
| Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
|---|---|---|---|---|---|
| CHEMBL2902 | Dihydrofolate reductase | empty | inactive | both | 6 |
| CHEMBL2725 | Beta-lactamase | empty | active | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | empty | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | empty | inactive | 6 |
Molecular Weight:
471.52
Molecular Weight (Monoisotopic):
471.2019
AlogP:
2.99
#Rotatable Bonds:
9
Polar Surface Area:
150.22
Molecular Species:
ZWITTERION
HBA:
7
HBD:
4
#RO5 Violations:
0
HBA (Lipinski):
10
HBD (Lipinski):
5
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
3.18
CX Basic pKa:
12.52
CX LogP:
0.08
CX LogD:
0.08
Aromatic Rings:
4
Heavy Atoms:
35
QED Weighted:
0.22
Np Likeness Score:
-1.54
UniChem Connectivity Layer Cross References for
CHEMBL48361
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL822 | ||||
| CHEMBL3183524 | ||||
| DB00857 | ||||
| C08079 | ||||
| 9448 |
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