Compound Detail
CHEMBL441468
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CCN(CC)C(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL441468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGTZOYPMRUMGFH-LADGPHEKSA-N |
3
Targets
7
Activities
1
Assay Types
3
PK Parameters
12
Publications
0
Known Names
Molecular Properties
525.5
MW (Da)
4.01
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.51 | 9.51 | 0.3 | 2 |
| Serine protease 1 CHEMBL209 | Ki | 4.57 | 4.57 | 27000.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 4.54 | 4.54 | 29000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 10.0 | % | Rattus norvegicus |
| F | - | % | Canis lupus familiaris |
| F | - | % | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.31 | nM | 9.51 | Binding affinity was evaluated on serine protease thrombin. | 9703466 |
| Prothrombin | Ki | = | 0.31 | nM | 9.51 | Inhibition of thrombin | 21381769 |
| Serine protease 1 | Ki | = | 27000.0 | nM | 4.57 | Binding affinity was evaluated on serine protease trypsin. | 9703466 |
| Tissue-type plasminogen activator | Ki | = | 29000.0 | nM | 4.54 | Binding affinity was evaluated on serine protease TPA. | 9703466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9703466 | 10.1021/jm9801713 | ADMET | 3 |
| 9703466 | 10.1021/jm9801713 | NON-PROTEIN TARGET | 2 |
| 9703466 | 10.1021/jm9801713 | Rattus norvegicus | 2 |
| 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 |
| 21381769 | 10.1021/jm1012374 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine