Compound Detail
CHEMBL135998
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Basic Information
| ChEMBL ID | CHEMBL135998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKUDJWAGBDOUJA-UHFFFAOYSA-N |
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
0.41
ALogP
7
HBA
4
HBD
175.2
PSA (Ų)
0.23
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 5.75
IC50 1 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL3656 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.28 | 5.28 | 5200.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
| Trypsin II CHEMBL4472 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 4.82 | 4.82 | 15000.0 | 1 |
| Tryptase gamma CHEMBL4955 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 4.24 | 4.24 | 57000.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 1800.0 | nM | 5.75 | Inhibitory activity against Coagulation factor X | 9784099 |
| Coagulation factor X | Ki | = | 5200.0 | nM | 5.28 | Inhibitory activity against Coagulation factor X | 9784099 |
| Plasma kallikrein | Ki | = | 14000.0 | nM | 4.85 | Inhibitory activity against plasma kallikrein | 9784099 |
| Trypsin II | Ki | = | 14000.0 | nM | 4.85 | Inhibitory activity against Trypsin. | 9784099 |
| Prothrombin | Ki | = | 15000.0 | nM | 4.82 | Inhibitory activity against Thrombin. | 9784099 |
| Tryptase gamma | IC50 | = | 33000.0 | nM | 4.48 | Inhibitory concentration against Tryptase. | 9784099 |
| Plasminogen | Ki | = | 57000.0 | nM | 4.24 | Inhibitory activity against Plasmin. | 9784099 |
| Vitamin K-dependent protein C | Ki | = | 80000.0 | nM | 4.1 | Inhibitory activity against the anticoagulant Activated protein C | 9784099 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9784099 | 10.1021/jm980227t | Coagulation factor X | 2 |
| 9784099 | 10.1021/jm980227t | Prothrombin | 1 |
| 9784099 | 10.1021/jm980227t | Vitamin K-dependent protein C | 1 |
| 9784099 | 10.1021/jm980227t | Plasma kallikrein | 1 |
| 9784099 | 10.1021/jm980227t | Plasminogen | 1 |
| 9784099 | 10.1021/jm980227t | Urokinase-type plasminogen activator | 1 |
| 9784099 | 10.1021/jm980227t | Unchecked | 1 |
| 9784099 | 10.1021/jm980227t | Trypsin II | 1 |
| 9784099 | 10.1021/jm980227t | Tryptase gamma | 1 |
Data from ChEMBL 36 via Core Engine