Compound Detail
CHEMBL270206
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CCOC(=O)c1csc(C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC)n1
Basic Information
| ChEMBL ID | CHEMBL270206 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | LPKAGHKXANUXHY-ZVDOUQERSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
571.7
MW (Da)
1.07
ALogP
9
HBA
5
HBD
179.6
PSA (Ų)
0.07
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.27 | 8.27 | 5.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 4.5 | nM | 8.35 | Inhibition of human alpha-thrombin | 18053726 |
| Unchecked | Ki | = | 5.4 | nM | 8.27 | Inhibition of bovine trypsin | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine