Compound Detail
CHEMBL1095032
LETAXABAN 🧪 Phase II
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🧪 Phase II
O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL1095032 |
| Name | LETAXABAN |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | GEHAEMCVKDPMKO-HXUWFJFHSA-N |
5
Targets
8
Activities
2
Assay Types
2
PK Parameters
17
Publications
4
Known Names
2
Indications
1
Mechanisms
Molecular Properties
480.0
MW (Da)
2.03
ALogP
5
HBA
2
HBD
107.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Coagulation factor X inhibitor | INHIBITOR | Coagulation factor X | ✓ | ✓ |
Indications
Acute Coronary Syndrome Venous Thromboembolism
Activity Summary
IC50 7 meas. best 8.66
Ki 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 8.66 | 8.5267 | 2.2 | 3 |
| Prothrombin CHEMBL204 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Coagulation factor IX CHEMBL2016 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Plasma kallikrein CHEMBL2000 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.8 | mL.min-1.kg-1 | Macaca mulatta |
| F | 52.5 | % | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 1.8 | nM | 8.74 | Inhibition of factor 10a | 20503967 |
| Coagulation factor X | IC50 | = | 2.2 | nM | 8.66 | Inhibition of human factor 10a using S2222 as substrate after 10 mins by chromog... | 20355714 |
| Coagulation factor X | IC50 | = | 3.5 | nM | 8.46 | Inhibition of human factor 10a assessed as p-nitroanilide release using S2765 as... | 20355714 |
| Coagulation factor X | IC50 | = | 3.5 | nM | 8.46 | Inhibition of factor 10a | 20503967 |
| Prothrombin | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of human thrombin after 10 mins by chromogenic assay | 20355714 |
| Coagulation factor IX | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of human factor 9a after 10 mins by chromogenic assay | 20355714 |
| Plasma kallikrein | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of human kallikrein after 10 mins by chromogenic assay | 20355714 |
| Tissue-type plasminogen activator | IC50 | = | 44000.0 | nM | 4.36 | Inhibition of human tissue plasminogen activator after 5 mins by chromogenic ass... | 20355714 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20355714 | 10.1021/jm901699j | Unchecked | 7 |
| 20503967 | 10.1021/jm100146h | Rhesus monkey | 3 |
| 20355714 | 10.1021/jm901699j | Oryctolagus cuniculus | 3 |
| 20355714 | 10.1021/jm901699j | Liver microsomes | 2 |
| 20503967 | 10.1021/jm100146h | NON-PROTEIN TARGET | 2 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 2 |
| 20355714 | 10.1021/jm901699j | Coagulation factor X | 2 |
| 20355714 | 10.1021/jm901699j | ADMET | 2 |
| 20355714 | 10.1021/jm901699j | Coagulation factor IX | 1 |
| 20355714 | 10.1021/jm901699j | Plasma kallikrein | 1 |
| 20355714 | 10.1021/jm901699j | Tissue-type plasminogen activator | 1 |
| 20355714 | 10.1021/jm901699j | Trypsin | 1 |
| 20355714 | 10.1021/jm901699j | Protein kinase C (PKC) | 1 |
| 20355714 | 10.1021/jm901699j | Plasminogen | 1 |
| 20355714 | 10.1021/jm901699j | Prothrombin | 1 |
| 20355714 | 10.1021/jm901699j | No relevant target | 1 |
| 20355714 | 10.1021/jm901699j | Plasma | 1 |
Data from ChEMBL 36 via Core Engine