Compound Detail
CHEMBL101261
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Basic Information
| ChEMBL ID | CHEMBL101261 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJXTWYLLSITRJP-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
3.26
ALogP
5
HBA
5
HBD
146.9
PSA (Ų)
0.17
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 5.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 5.56 | 5.56 | 2730.0 | 2 |
| Plasminogen CHEMBL1801 | Ki | 5.41 | 5.41 | 3900.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 5.22 | 5.22 | 5980.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.22 | 5.22 | 5980.0 | 1 |
| Glandular kallikrein CHEMBL3243909 | Ki | 4.95 | 4.95 | 11300.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 2730.0 | nM | 5.56 | Inhibition constant against bovine thrombin | 6219223 |
| Prothrombin | Ki | = | 2730.0 | nM | 5.56 | Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-ar... | 671460 |
| Plasminogen | Ki | = | 3900.0 | nM | 5.41 | Inhibition constant against human plasminogen | 6219223 |
| Serine protease 1 | Ki | = | 5980.0 | nM | 5.22 | Inhibition constant against bovine trypsin | 6219223 |
| Unchecked | Ki | = | 5980.0 | nM | 5.22 | Competitive reversible inhibition of bovine trypsin using alpha-N-benzoyl-DL-arg... | 671460 |
| Glandular kallikrein | Ki | = | 11300.0 | nM | 4.95 | Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N... | 671460 |
| Urokinase-type plasminogen activator | Ki | = | 12000.0 | nM | 4.92 | Inhibition constant against Urokinase | 6219223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 671460 | 10.1021/jm00205a005 | Plasma | 3 |
| 6219223 | 10.1021/jm00356a036 | Plasminogen | 1 |
| 6219223 | 10.1021/jm00356a036 | Urokinase-type plasminogen activator | 1 |
| 6219223 | 10.1021/jm00356a036 | Prothrombin | 1 |
| 6219223 | 10.1021/jm00356a036 | Serine protease 1 | 1 |
| 6219223 | 10.1021/jm00356a036 | HEp-2 | 1 |
| 671460 | 10.1021/jm00205a005 | Prothrombin | 1 |
| 671460 | 10.1021/jm00205a005 | Unchecked | 1 |
| 671460 | 10.1021/jm00205a005 | Glandular kallikrein | 1 |
Data from ChEMBL 36 via Core Engine