Compound Detail
CHEMBL421437
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Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)cn1
Basic Information
| ChEMBL ID | CHEMBL421437 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUTMSPYSKLRLIM-XUZZJYLKSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
455.6
MW (Da)
3.38
ALogP
5
HBA
3
HBD
114.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.09 | 9.09 | 0.8 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.08 | 5.08 | 8300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 200.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 530.0 | nM | Rattus norvegicus |
| F | 76.0 | % | Rattus norvegicus |
| T1/2 | 1.7 | hr | Rattus norvegicus |
| Tmax | 0.4333 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.82 | nM | 9.09 | In vitro inhibitory activity against human thrombin(IIa) | 9371237 |
| Serine protease 1 | Ki | = | 1200.0 | nM | 5.92 | In vitro inhibitory activity against bovine trypsin | 9371237 |
| Coagulation factor X | Ki | = | 8300.0 | nM | 5.08 | In vitro inhibitory activity against Coagulation factor X | 9371237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9371237 | 10.1021/jm970493r | Rattus norvegicus | 4 |
| 9371237 | 10.1021/jm970493r | No relevant target | 2 |
| 9371237 | 10.1021/jm970493r | Prothrombin | 1 |
| 9371237 | 10.1021/jm970493r | Serine protease 1 | 1 |
| 9371237 | 10.1021/jm970493r | Coagulation factor X | 1 |
| 9371237 | 10.1021/jm970493r | ADMET | 1 |
Data from ChEMBL 36 via Core Engine