Compound Detail
CHEMBL289395
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NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)CC1
Basic Information
| ChEMBL ID | CHEMBL289395 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYJMIXHRYXUAGD-FEROLFGZSA-N |
4
Targets
8
Activities
1
Assay Types
7
PK Parameters
13
Publications
0
Known Names
Molecular Properties
460.7
MW (Da)
3.72
ALogP
4
HBA
3
HBD
101.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 10.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 10.25 | 10.25 | 0.1 | 2 |
| Serine protease 1 CHEMBL209 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 5.3 | 5.3 | 5000.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 4.02 | 4.02 | 95000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1520.34 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 165.86 | ng.hr.mL-1 | Rattus norvegicus |
| F | 2.0 | % | Rattus norvegicus |
| F | 90.0 | % | Canis lupus familiaris |
| Fu | 0.06 | - | Rattus norvegicus |
| Fu | 0.02 | - | Homo sapiens |
| T1/2 | 0.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.056 | nM | 10.25 | Inhibitory activity against human thrombin | 9171866 |
| Prothrombin | Ki | = | 0.056 | nM | 10.25 | Binding affinity against Thrombin. | 10669559 |
| Serine protease 1 | Ki | = | 120.0 | nM | 6.92 | Inhibitory activity against human serine protease (Trypsin)(2143*) | 9171866 |
| Plasma kallikrein | Ki | = | 5000.0 | nM | 5.3 | Inhibitory activity against human serine protease (plasma Kallikrein) (89000*) | 9171866 |
| Coagulation factor X | Ki | = | 95000.0 | nM | 4.02 | Inhibitory activity against human serine protease Coagulation factor X (1.7*10e6... | 9171866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9171866 | 10.1021/jm970140s | Rattus norvegicus | 5 |
| 9171866 | 10.1021/jm970140s | ADMET | 3 |
| 9171866 | 10.1021/jm970140s | NON-PROTEIN TARGET | 2 |
| 9171866 | 10.1021/jm970140s | Prothrombin | 1 |
| 9171866 | 10.1021/jm970140s | Serine protease 1 | 1 |
| 9171866 | 10.1021/jm970140s | Tissue-type plasminogen activator | 1 |
| 9171866 | 10.1021/jm970140s | Plasminogen | 1 |
| 9171866 | 10.1021/jm970140s | Plasma kallikrein | 1 |
| 9171866 | 10.1021/jm970140s | Coagulation factor X | 1 |
| 9171866 | 10.1021/jm970140s | NS3 | 1 |
| 9171866 | 10.1021/jm970140s | No relevant target | 1 |
| 10669559 | 10.1021/jm990412m | Prothrombin | 1 |
| 10669559 | 10.1021/jm990412m | ADMET | 1 |
Data from ChEMBL 36 via Core Engine