Compound Detail
CHEMBL81056
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N=C(N)c1ccc(OCC[C@@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL81056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIKZCPCLXWGIAG-RBBKRZOGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
3.13
ALogP
5
HBA
4
HBD
128.7
PSA (Ų)
0.30
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.43 | 9.43 | 0.4 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 7.05 | 7.05 | 89.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.37 | nM | 9.43 | In vitro inhibition of human thrombin. | 12036353 |
| Serine protease 1 | Ki | = | 89.0 | nM | 7.05 | In vitro inhibition of human trypsin. | 12036353 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12036353 | 10.1021/jm011133d | Prothrombin | 1 |
| 12036353 | 10.1021/jm011133d | Serine protease 1 | 1 |
| 12036353 | 10.1021/jm011133d | Thrombin & trypsin | 1 |
| 12036353 | 10.1021/jm011133d | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine