Compound Detail
CHEMBL93854
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
COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4O)C3=O)cc2c1
Basic Information
| ChEMBL ID | CHEMBL93854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYPLWOJSDQFHPG-FQEVSTJZSA-N |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
1.92
ALogP
6
HBA
4
HBD
145.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.52 | 8.52 | 3.0 | 2 |
| Prothrombin CHEMBL204 | Ki | 6.69 | 6.69 | 206.0 | 2 |
| Serine protease 1 CHEMBL209 | Ki | 6.52 | 6.52 | 305.0 | 1 |
| Trypsin II CHEMBL4472 | Ki | 6.52 | 6.52 | 305.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 5.97 | 5.97 | 1070.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 5.71 | 5.71 | 1970.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 5.63 | 5.63 | 2350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 3.0 | nM | 8.52 | Binding affinity against serine protease Coagulation factor X | 10509929 |
| Coagulation factor X | Ki | = | 3.0 | nM | 8.52 | Inhibition of human coagulation factor Xa | 10479289 |
| Prothrombin | Ki | = | 206.0 | nM | 6.69 | Binding affinity against thrombin | 10509929 |
| Prothrombin | Ki | = | 206.0 | nM | 6.69 | Inhibition of human coagulation factor II | 10479289 |
| Serine protease 1 | Ki | = | 305.0 | nM | 6.52 | Binding affinity against trypsin | 10509929 |
| Trypsin II | Ki | = | 305.0 | nM | 6.52 | Inhibition of bovine pancreatic trypsin | 10479289 |
| Tissue-type plasminogen activator | Ki | = | 1070.0 | nM | 5.97 | Binding affinity against tissue plasminogen activator (t-Pa) | 10509929 |
| Vitamin K-dependent protein C | Ki | = | 1970.0 | nM | 5.71 | Binding affinity against activated protein C (APC) | 10509929 |
| Plasminogen | Ki | = | 2350.0 | nM | 5.63 | Binding affinity against plasmin | 10509929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479289 | 10.1021/jm990041+ | Coagulation factor X | 6 |
| 10509929 | 10.1016/s0960-894x(99)00466-7 | Coagulation factor X | 1 |
| 10509929 | 10.1016/s0960-894x(99)00466-7 | Prothrombin | 1 |
| 10509929 | 10.1016/s0960-894x(99)00466-7 | Serine protease 1 | 1 |
| 10509929 | 10.1016/s0960-894x(99)00466-7 | Vitamin K-dependent protein C | 1 |
| 10509929 | 10.1016/s0960-894x(99)00466-7 | Plasminogen | 1 |
| 10509929 | 10.1016/s0960-894x(99)00466-7 | Tissue-type plasminogen activator | 1 |
| 10479289 | 10.1021/jm990041+ | Prothrombin | 1 |
| 10479289 | 10.1021/jm990041+ | Trypsin II | 1 |
| 10479289 | 10.1021/jm990041+ | No relevant target | 1 |
| 10479289 | 10.1021/jm990041+ | Tissue factor | 1 |
Data from ChEMBL 36 via Core Engine