Compound Detail
CHEMBL437555
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCOC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
Basic Information
| ChEMBL ID | CHEMBL437555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCOPBIUVMSEQNG-ZWKOTPCHSA-N |
3
Targets
7
Activities
1
Assay Types
5
PK Parameters
16
Publications
0
Known Names
Molecular Properties
515.0
MW (Da)
2.92
ALogP
7
HBA
2
HBD
109.7
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.3 | 8.534 | 0.5 | 5 |
| Prothrombin CHEMBL204 | Ki | 5.4 | 5.4 | 4020.0 | 1 |
| Coagulation factor XI CHEMBL2820 | Ki | 5.13 | 5.13 | 7380.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | nmol/mg/min | Homo sapiens |
| CL | 43.33 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 25.0 | % | Canis lupus familiaris |
| T1/2 | 1.4 | hr | Canis lupus familiaris |
| T1/2 | 2.7 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.5 | nM | 9.3 | Inhibition of human factor 10a | 17643988 |
| Coagulation factor X | Ki | = | 0.73 | nM | 9.14 | Inhibition of human factor 10a in presence of tripeptide substrate at 25 degC | 17643988 |
| Coagulation factor X | Ki | = | 2.6 | nM | 8.59 | Inhibition of human factor 10a in presence of tripeptide substrate at 37 degC | 17643988 |
| Coagulation factor X | Ki | = | 7.5 | nM | 8.12 | Inhibition of human factor 10a in presence of prothrombin at 25 degC | 17643988 |
| Coagulation factor X | Ki | = | 30.0 | nM | 7.52 | Inhibition of human factor 10a in presence of saturating prothrombin at 37 degC | 17643988 |
| Prothrombin | Ki | = | 4020.0 | nM | 5.4 | Inhibition of human thrombin | 17643988 |
| Coagulation factor XI | Ki | = | 7380.0 | nM | 5.13 | Inhibition of human factor 11a | 17643988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Coagulation factor X | 5 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Canis familiaris | 5 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Plasma | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Liver microsomes | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Coagulation factor VII | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Unchecked | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Plasma kallikrein | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Trypsin | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Vitamin K-dependent protein C | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Plasminogen | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Tissue-type plasminogen activator | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Urokinase-type plasminogen activator | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Coagulation factor XI | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Prothrombin | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Caco-2 | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine