Compound Detail
CHEMBL381709
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N=C(N)c1csc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)n1
Basic Information
| ChEMBL ID | CHEMBL381709 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVQWFZKRHDTPOD-ZBFHGGJFSA-N |
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
0.82
ALogP
7
HBA
5
HBD
161.5
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 8.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 8.86 | 8.86 | 1.4 | 1 |
| Trypsin CHEMBL2095204 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | IC50 | 6.76 | 6.76 | 173.0 | 1 |
| Plasminogen CHEMBL1801 | IC50 | 6.7 | 6.7 | 201.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 6.0 | 6.0 | 995.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.333 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 53.0 | % | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 1.39 | nM | 8.86 | Inhibition of thrombin | 16517159 |
| Trypsin | IC50 | = | 21.0 | nM | 7.68 | Inhibition of trypsin | 16517159 |
| Tissue-type plasminogen activator | IC50 | = | 173.0 | nM | 6.76 | Inhibition of tPA | 16517159 |
| Plasminogen | IC50 | = | 201.0 | nM | 6.7 | Inhibition of plasmin | 16517159 |
| Coagulation factor X | IC50 | = | 995.0 | nM | 6.0 | Inhibition of F10a | 16517159 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16517159 | 10.1016/j.bmcl.2006.02.040 | Canis familiaris | 3 |
| 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