Compound Detail
CHEMBL219462
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CC(C)C[C@H](NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL219462 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUAICTIIBXCAAZ-SDHOMARFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
695.7
MW (Da)
4.36
ALogP
7
HBA
7
HBD
191.2
PSA (Ų)
0.06
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | IC50 | = | 340.0 | nM | 6.47 | Inhibition of factor 11a | 17181160 |
| Prothrombin | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of thrombin | 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