Compound Detail
CHEMBL319996
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COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(C1CCCCC1)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL319996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYXBUCYXNVZMHI-UKILVPOCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
511.7
MW (Da)
3.37
ALogP
5
HBA
3
HBD
116.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 15.0 | nM | 7.82 | In vitro inhibition of human thrombin. | 11133089 |
| Serine protease 1 | Ki | = | 30.0 | nM | 7.52 | Inhibitory activity against Bovine Trypsin | 11133089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11133089 | 10.1016/s0960-894x(00)00579-5 | Prothrombin | 1 |
| 11133089 | 10.1016/s0960-894x(00)00579-5 | Serine protease 1 | 1 |
| 11133089 | 10.1016/s0960-894x(00)00579-5 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine