Compound Detail
CHEMBL138709
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Basic Information
| ChEMBL ID | CHEMBL138709 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHQCUWRJCISVQE-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
2.34
ALogP
5
HBA
5
HBD
167.8
PSA (Ų)
0.22
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.36 | 9.2 | 0.4 | 2 |
| Coagulation factor X CHEMBL5062 | Ki | 9.03 | 9.03 | 0.9 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 61.67 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 2200.0 | nM | - |
| T1/2 | 0.4 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.44 | nM | 9.36 | Binding affinity against human coagulation factor X | 11087565 |
| Coagulation factor X | Ki | = | 0.92 | nM | 9.04 | Binding affinity against human coagulation factor X | 11087565 |
| Coagulation factor X | Ki | = | 0.93 | nM | 9.03 | Binding affinity against Coagulation factor X from rabbit purified enzyme | 11087565 |
| Serine protease 1 | Ki | = | 150.0 | nM | 6.82 | Binding affinity against human trypsin | 11087565 |
| Prothrombin | Ki | = | 2100.0 | nM | 5.68 | Binding affinity against human thrombin | 11087565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11087565 | 10.1021/jm000113t | Coagulation factor X | 3 |
| 11087565 | 10.1021/jm000113t | ADMET | 2 |
| 11087565 | 10.1021/jm000113t | Canis familiaris | 2 |
| 11087565 | 10.1021/jm000113t | Prothrombin | 1 |
| 11087565 | 10.1021/jm000113t | Serine protease 1 | 1 |
| 11087565 | 10.1021/jm000113t | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine