Compound Detail
CHEMBL94759
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Cn1cncc1C#CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL94759 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APVUWJKYMAYUNC-YADHBBJMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
2.01
ALogP
6
HBA
2
HBD
105.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 5.26 | 5.26 | 5500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 5500.0 | nM | 5.26 | In vitro inhibition of human thrombin. | 11133089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11133089 | 10.1016/s0960-894x(00)00579-5 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine