Compound Detail
CHEMBL42039
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CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL42039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMHVHOJXEQTIEA-SIKLNZKXSA-N |
4
Targets
5
Activities
1
Assay Types
19
PK Parameters
16
Publications
0
Known Names
Molecular Properties
479.0
MW (Da)
2.37
ALogP
5
HBA
3
HBD
113.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.13 | 9.13 | 0.7 | 2 |
| Serine protease 1 CHEMBL209 | Ki | 4.64 | 4.64 | 23000.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 4.64 | 4.64 | 23000.0 | 1 |
| Chymotrypsinogen A CHEMBL3314 | Ki | 4.15 | 4.15 | 71000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1858.6 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 938.88 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2280.14 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2323.25 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1068.21 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 1916.08 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 14.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 29.0 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 10.0 | % | Rattus norvegicus |
| F | 40.0 | % | Canis lupus familiaris |
| F | 63.0 | % | Macaca fascicularis |
| F | 10.0 | % | Rattus norvegicus |
| F | 40.0 | % | Canis lupus familiaris |
| F | 63.0 | % | Macaca fascicularis |
| T1/2 | 0.85 | hr | Rattus norvegicus |
| T1/2 | 1.017 | hr | Canis lupus familiaris |
| T1/2 | 1.217 | hr | Canis lupus familiaris |
| T1/2 | 1.7 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.74 | nM | 9.13 | Inhibition of thrombin in human plasma | 12482415 |
| Prothrombin | Ki | = | 0.74 | nM | 9.13 | Binding affinity was evaluated on serine protease thrombin. | 9703466 |
| Trypsin | Ki | = | 23000.0 | nM | 4.64 | Inhibition of trypsin in human plasma | 12482415 |
| Serine protease 1 | Ki | = | 23000.0 | nM | 4.64 | Binding affinity was evaluated on serine protease trypsin. | 9703466 |
| Chymotrypsinogen A | Ki | = | 71000.0 | nM | 4.15 | Binding affinity was evaluated on serine protease Chymotrypsinogen | 9703466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9703466 | 10.1021/jm9801713 | ADMET | 7 |
| 9703466 | 10.1021/jm9801713 | Rattus norvegicus | 5 |
| 9703466 | 10.1021/jm9801713 | Canis familiaris | 5 |
| 9703466 | 10.1021/jm9801713 | Cynomolgus monkey | 4 |
| 12482415 | 10.1016/s0960-894x(02)00946-0 | Homo sapiens | 2 |
| 9703466 | 10.1021/jm9801713 | NON-PROTEIN TARGET | 2 |
| 12482415 | 10.1016/s0960-894x(02)00946-0 | Prothrombin | 1 |
| 12482415 | 10.1016/s0960-894x(02)00946-0 | Trypsin | 1 |
| 9703466 | 10.1021/jm9801713 | Prothrombin | 1 |
| 9703466 | 10.1021/jm9801713 | Serine protease 1 | 1 |
| 9703466 | 10.1021/jm9801713 | Tissue-type plasminogen activator | 1 |
| 9703466 | 10.1021/jm9801713 | Plasminogen | 1 |
| 9703466 | 10.1021/jm9801713 | Plasma kallikrein | 1 |
| 9703466 | 10.1021/jm9801713 | Chymotrypsinogen A | 1 |
| 9703466 | 10.1021/jm9801713 | No relevant target | 1 |
| 9703466 | 10.1021/jm9801713 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine