Compound Detail
CHEMBL114715
INOGATRAN 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL114715 |
| Name | INOGATRAN |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | CDPROXZBMHOBTQ-SJORKVTESA-N |
3
Targets
8
Activities
2
Assay Types
5
PK Parameters
11
Publications
1
Known Names
Molecular Properties
438.6
MW (Da)
0.37
ALogP
5
HBA
6
HBD
160.6
PSA (Ų)
0.15
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 4 meas. best 7.77
Ki 4 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.38 | 8.0067 | 4.2 | 3 |
| Prothrombin CHEMBL204 | IC50 | 7.77 | 6.1033 | 17.0 | 3 |
| Serine protease 1 CHEMBL3769 | Ki | 6.17 | 6.17 | 675.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 58.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.1 | mL.min-1.kg-1 | Homo sapiens |
| CL | 11.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 26.0 | mL.min-1.kg-1 | Macaca |
| F | 5.0 | % | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 4.2 | nM | 8.38 | Inhibition of thrombin (unknown origin) | 31188592 |
| Prothrombin | Ki | = | 15.0 | nM | 7.82 | Binding affinity against Thrombin. | 10669559 |
| Prothrombin | Ki | = | 15.0 | nM | 7.82 | The inhibitory activity against thrombin (IIa) | 9934479 |
| Prothrombin | IC50 | = | 17.0 | nM | 7.77 | Inhibition against platelet aggregation without interacting directly with the nu... | 10669559 |
| Serine protease 1 | Ki | = | 675.0 | nM | 6.17 | The inhibitory activity against trypsin | 9934479 |
| Prothrombin | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of thrombin (IIa) | 9934479 |
| Unchecked | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of trypsin | 9934479 |
| Prothrombin | IC50 | = | 22400.0 | nM | 4.65 | In vitro for the inhibition of thrombin | 10794688 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15920768 | 10.1002/jps.20373 | ADMET | 8 |
| 20373811 | 10.1021/jm901846t | No relevant target | 3 |
| 10669559 | 10.1021/jm990412m | Prothrombin | 2 |
| 9934479 | 10.1016/s0960-894x(98)00650-7 | Prothrombin | 2 |
| 36270005 | 10.1021/acs.jmedchem.2c01079 | No relevant target | 2 |
| 10794688 | 10.1021/jm990557t | Prothrombin | 1 |
| 9934479 | 10.1016/s0960-894x(98)00650-7 | Unchecked | 1 |
| 9934479 | 10.1016/s0960-894x(98)00650-7 | Serine protease 1 | 1 |
| 20373811 | 10.1021/jm901846t | ADMET | 1 |
| 20373811 | 10.1021/jm901846t | Homo sapiens | 1 |
| 31188592 | 10.1021/acs.jmedchem.8b01732 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine