Compound Detail
CHEMBL219354
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CC(C)C[C@H](NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL219354 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | QIEQHELVMOSWLZ-YSSFQJQWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
627.6
MW (Da)
2.80
ALogP
7
HBA
7
HBD
191.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | IC50 | = | 920.0 | nM | 6.04 | Inhibition of factor 11a | 17181160 |
| Prothrombin | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of thrombin | 17181160 |
| Coagulation factor X | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of factor 10a | 17181160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17181160 | 10.1021/jm060978s | Coagulation factor XI | 1 |
| 17181160 | 10.1021/jm060978s | Coagulation factor X | 1 |
| 17181160 | 10.1021/jm060978s | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine