Compound Detail
CHEMBL206205
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N=C(N)c1coc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL206205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CROZVKXDALXCPS-MSOLQXFVSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
0.96
ALogP
6
HBA
5
HBD
161.8
PSA (Ų)
0.20
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Trypsin CHEMBL2095204 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 6.6 | 6.6 | 251.0 | 1 |
| Plasminogen CHEMBL1801 | IC50 | 5.83 | 5.83 | 1470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 1.29 | nM | 8.89 | Inhibition of thrombin | 16517159 |
| Trypsin | IC50 | = | 1.9 | nM | 8.72 | Inhibition of trypsin | 16517159 |
| Tissue-type plasminogen activator | IC50 | = | 125.0 | nM | 6.9 | Inhibition of tPA | 16517159 |
| Coagulation factor X | IC50 | = | 251.0 | nM | 6.6 | Inhibition of F10a | 16517159 |
| Plasminogen | IC50 | = | 1470.0 | nM | 5.83 | Inhibition of plasmin | 16517159 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16517159 | 10.1016/j.bmcl.2006.02.040 | Rattus norvegicus | 2 |
| 16517159 | 10.1016/j.bmcl.2006.02.040 | Prothrombin | 1 |
| 16517159 | 10.1016/j.bmcl.2006.02.040 | Trypsin | 1 |
| 16517159 | 10.1016/j.bmcl.2006.02.040 | Tissue-type plasminogen activator | 1 |
| 16517159 | 10.1016/j.bmcl.2006.02.040 | Plasminogen | 1 |
| 16517159 | 10.1016/j.bmcl.2006.02.040 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine