Compound Detail
CHEMBL47207
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COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+](C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL47207 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJEPQTOOGGNJLG-UZUQRXQVSA-O |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
2.61
ALogP
4
HBA
3
HBD
109.2
PSA (Ų)
0.21
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 6.78 | 6.78 | 168.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 2.7 | nM | 8.57 | Inhibition of Coagulation factor Xa | 12039587 |
| Serine protease 1 | Ki | = | 168.0 | nM | 6.78 | In vitro inhibitory potency against Trypsin | 12039587 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12039587 | 10.1016/s0960-894x(02)00213-5 | Coagulation factor X | 1 |
| 12039587 | 10.1016/s0960-894x(02)00213-5 | Prothrombin | 1 |
| 12039587 | 10.1016/s0960-894x(02)00213-5 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine