Compound Detail
CHEMBL325166
NAPSAGATRAN ANHYDROUS 🧪 Phase II
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🧪 Phase II
N=C(N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C2CC2)C1
Basic Information
| ChEMBL ID | CHEMBL325166 |
| Name | NAPSAGATRAN ANHYDROUS |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | BYDKEYCXCIVOOV-JTSKRJEESA-N |
3
Targets
4
Activities
1
Assay Types
13
PK Parameters
11
Publications
2
Known Names
Molecular Properties
558.7
MW (Da)
0.67
ALogP
6
HBA
5
HBD
186.0
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
Ki 4 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.57 | 9.545 | 0.3 | 2 |
| Serine protease 1 CHEMBL3769 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
| Trypsin II CHEMBL4472 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 65.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.1 | mL.min-1.kg-1 | Homo sapiens |
| CL | 6.4 | mL.min-1.kg-1 | Homo sapiens |
| CL | 16.0 | mL.min-1.kg-1 | Macaca |
| CL | 28.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 32.75 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 34.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.357 | mL.min-1.kg-1 | Homo sapiens |
| CL | 62.98 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 105.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7.922 | mL.min-1.kg-1 | Homo sapiens |
| MRT | 0.94 | hr | Homo sapiens |
| T1/2 | 1.9 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.27 | nM | 9.57 | In vitro binding affinity by measuring the inhibition of human thrombin | 7966150 |
| Prothrombin | Ki | = | 0.3 | nM | 9.52 | Binding affinity against Thrombin. | 10669559 |
| Trypsin II | Ki | = | 1900.0 | nM | 5.72 | Binding affinity against Trypsin. | 10669559 |
| Serine protease 1 | Ki | = | 1900.0 | nM | 5.72 | In vitro binding affinity by measuring the inhibition of bovine trypsin | 7966150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15920768 | 10.1002/jps.20373 | ADMET | 8 |
| 18426954 | 10.1124/dmd.108.020479 | ADMET | 4 |
| 23139379 | 10.1124/dmd.112.049312 | ADMET | 3 |
| 23139379 | 10.1124/dmd.112.049312 | Canis familiaris | 2 |
| 23139379 | 10.1124/dmd.112.049312 | Rattus norvegicus | 2 |
| 23139379 | 10.1124/dmd.112.049312 | Homo sapiens | 2 |
| 10669559 | 10.1021/jm990412m | Prothrombin | 1 |
| 10669559 | 10.1021/jm990412m | Trypsin II | 1 |
| 7966150 | 10.1021/jm00049a008 | Prothrombin | 1 |
| 7966150 | 10.1021/jm00049a008 | Serine protease 1 | 1 |
| 7966150 | 10.1021/jm00049a008 | Thrombin & trypsin | 1 |
Data from ChEMBL 36 via Core Engine