Compound Detail
CHEMBL4554665
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COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3)c1)c1cc-2ccn1
Basic Information
| ChEMBL ID | CHEMBL4554665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIJJNSLCZDMWMU-CJAUYULYSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
573.0
MW (Da)
6.00
ALogP
7
HBA
3
HBD
127.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 8.26 | 7.4567 | 5.5 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 5.52 | nM | 8.26 | In Vitro Assay: The effectiveness of compounds of the present invention as inhib... | - |
| Coagulation factor XI | Ki | = | 47.0 | nM | 7.33 | Inhibition of human activated factor XI using pyro-Glu-Pro-Arg-pNA as substrate ... | 31833761 |
| Coagulation factor XI | Ki | = | 166.0 | nM | 6.78 | 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 | 4 |
| 31833761 | 10.1021/acs.jmedchem.9b01768 | Coagulation factor XI | 2 |
| 31833761 | 10.1021/acs.jmedchem.9b01768 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine