Compound Detail
CHEMBL4456818
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COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1
Basic Information
| ChEMBL ID | CHEMBL4456818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJHXITFIPYHPBS-VMMLISQSSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
587.0
MW (Da)
4.94
ALogP
9
HBA
3
HBD
153.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 8.92 | 8.92 | 1.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.6667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 1.2 | nM | 8.92 | Inhibition of human activated factor XI using pyro-Glu-Pro-Arg-pNA as substrate ... | 31833761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31833761 | 10.1021/acs.jmedchem.9b01768 | ADMET | 3 |
| 31833761 | 10.1021/acs.jmedchem.9b01768 | Coagulation factor XI | 1 |
| 31833761 | 10.1021/acs.jmedchem.9b01768 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine