Compound Detail
CHEMBL377681
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N=C(N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1
Basic Information
| ChEMBL ID | CHEMBL377681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSEQCUGXKCOSSU-MOPGFXCFSA-N |
5
Targets
6
Activities
1
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
0.76
ALogP
6
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 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 9.0 | 8.87 | 1.0 | 2 |
| Trypsin CHEMBL2095204 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 5.86 | 5.86 | 1390.0 | 1 |
| Plasminogen CHEMBL1801 | IC50 | 5.49 | 5.49 | 3270.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 74.3 | s | Canis lupus familiaris |
| CL | 8.333 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 42.0 | % | Canis lupus familiaris |
| F | 25.0 | % | Canis lupus familiaris |
| T1/2 | 3.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 1.0 | nM | 9.0 | Inhibition of thrombin | 16517159 |
| Prothrombin | IC50 | = | 1.8 | nM | 8.74 | Inhibition of thrombin by chromogenic assay | 16460939 |
| Trypsin | IC50 | = | 4.8 | nM | 8.32 | Inhibition of trypsin | 16517159 |
| Tissue-type plasminogen activator | IC50 | = | 540.0 | nM | 6.27 | Inhibition of tPA | 16517159 |
| Coagulation factor X | IC50 | = | 1390.0 | nM | 5.86 | Inhibition of F10a | 16517159 |
| Plasminogen | IC50 | = | 3270.0 | nM | 5.49 | Inhibition of plasmin | 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 |
| 16460939 | 10.1016/j.bmcl.2006.01.046 | Rattus norvegicus | 2 |
| 16460939 | 10.1016/j.bmcl.2006.01.046 | Canis familiaris | 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 |
| 16460939 | 10.1016/j.bmcl.2006.01.046 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine