Compound Detail
CHEMBL70730
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Basic Information
| ChEMBL ID | CHEMBL70730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBQTWIMCPJDTPA-UHFFFAOYSA-N |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
426.4
MW (Da)
4.24
ALogP
5
HBA
2
HBD
101.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 7.1 | 7.1 | 80.0 | 4 |
| Serine protease 1 CHEMBL3769 | Ki | 5.57 | 5.57 | 2700.0 | 3 |
| Prothrombin CHEMBL204 | Ki | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 80.0 | nM | 7.1 | Compound was tested for inhibitory activity against human Coagulation factor X | 9873520 |
| Coagulation factor X | Ki | = | 80.0 | nM | 7.1 | Inhibitory potency was measured against human coagulation factor X | 9733480 |
| Coagulation factor X | Ki | = | 80.0 | nM | 7.1 | Inhibition of human Coagulation factor X was determined | 14667222 |
| Coagulation factor X | Ki | = | 80.0 | nM | 7.1 | Inhibitory constant against human coagulation factor Xa (fXa) | 12036356 |
| Serine protease 1 | Ki | = | 2700.0 | nM | 5.57 | Compound was tested for inhibitory activity against bovine trypsin | 9873520 |
| Serine protease 1 | Ki | = | 2700.0 | nM | 5.57 | Inhibitory potency was measured against bovine trypsin. | 9733480 |
| Serine protease 1 | Ki | = | 2700.0 | nM | 5.57 | Inhibitory constant against bovine trypsin for general specificity against serin... | 12036356 |
| Prothrombin | Ki | = | 15000.0 | nM | 4.82 | Inhibitory potency was measured against human thrombin | 9733480 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873520 | 10.1016/s0960-894x(98)00386-2 | Coagulation factor X | 1 |
| 9873520 | 10.1016/s0960-894x(98)00386-2 | Prothrombin | 1 |
| 9873520 | 10.1016/s0960-894x(98)00386-2 | Serine protease 1 | 1 |
| 9733480 | 10.1021/jm980280h | Coagulation factor X | 1 |
| 9733480 | 10.1021/jm980280h | Prothrombin | 1 |
| 9733480 | 10.1021/jm980280h | Serine protease 1 | 1 |
| 14667222 | 10.1021/jm030288d | Coagulation factor X | 1 |
| 12036356 | 10.1021/jm0200660 | Coagulation factor X | 1 |
| 12036356 | 10.1021/jm0200660 | Prothrombin | 1 |
| 12036356 | 10.1021/jm0200660 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine