Compound Detail
CHEMBL420540
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N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1
Basic Information
| ChEMBL ID | CHEMBL420540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIHPYGVYKSQDLA-SQJMNOBHSA-N |
6
Targets
6
Activities
1
Assay Types
22
PK Parameters
13
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
2.51
ALogP
6
HBA
5
HBD
148.6
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 10.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 10.82 | 10.82 | 0.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 7.65 | 7.65 | 22.5 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 6.36 | 6.36 | 433.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 5.13 | 5.13 | 7400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 23166.67 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 17650.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6050.0 | ng.hr.mL-1 | - |
| AUC | 7616.67 | ng.hr.mL-1 | - |
| AUC | 5150.0 | ng.hr.mL-1 | - |
| AUC | 3416.67 | ng.hr.mL-1 | - |
| CL | 9.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.9 | mL.min-1.kg-1 | - |
| CL | 9.8 | mL.min-1.kg-1 | - |
| Cmax | 17801.93 | nM | Rattus norvegicus |
| Cmax | 7120.77 | nM | Canis lupus familiaris |
| Cmax | 3935.16 | nM | Macaca mulatta |
| F | 43.0 | % | Rattus norvegicus |
| F | 42.0 | % | Canis lupus familiaris |
| F | 15.0 | % | Primates |
| T1/2 | 0.7833 | hr | Rattus norvegicus |
| T1/2 | 1.133 | hr | - |
| T1/2 | 0.9 | hr | - |
| T1/2 | 0.9667 | hr | - |
| T1/2 | 0.3833 | hr | - |
| Tmax | 0.5 | hr | - |
| Tmax | 1.5 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.015 | nM | 10.82 | In vitro inhibition constant (Ki) against human thrombin | 12904065 |
| Trypsin | Ki | = | 0.3 | nM | 9.52 | In vitro inhibition constant (Ki) against human trypsin was determined | 12904065 |
| Serine protease 1 | Ki | = | 3.0 | nM | 8.52 | In vitro inhibition constant (Ki) against human bovine trypsin was determined | 12904065 |
| Coagulation factor X | Ki | = | 22.5 | nM | 7.65 | In vitro inhibition constant (Ki) against human Coagulation factor X was determi... | 12904065 |
| Tissue-type plasminogen activator | Ki | = | 433.0 | nM | 6.36 | In vitro inhibition constant (Ki) against human Tissue type plasminogen activato... | 12904065 |
| Plasminogen | Ki | = | 7400.0 | nM | 5.13 | In vitro inhibition constant (Ki) against human plasmin was determined | 12904065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12904065 | 10.1021/jm030025j | ADMET | 21 |
| 12904065 | 10.1021/jm030025j | Rattus norvegicus | 10 |
| 12904065 | 10.1021/jm030025j | Homo sapiens | 2 |
| 12904065 | 10.1021/jm030025j | Thrombin & trypsin | 2 |
| 12904065 | 10.1021/jm030025j | Unchecked | 2 |
| 12904065 | 10.1021/jm030025j | Prothrombin | 1 |
| 12904065 | 10.1021/jm030025j | Canis familiaris | 1 |
| 12904065 | 10.1021/jm030025j | Coagulation factor X | 1 |
| 12904065 | 10.1021/jm030025j | Trypsin | 1 |
| 12904065 | 10.1021/jm030025j | Serine protease 1 | 1 |
| 12904065 | 10.1021/jm030025j | Plasminogen | 1 |
| 12904065 | 10.1021/jm030025j | Tissue-type plasminogen activator | 1 |
| 12904065 | 10.1021/jm030025j | Thrombin and coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine