Compound Detail
CHEMBL4530525
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COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1nc-2c[nH]1
Basic Information
| ChEMBL ID | CHEMBL4530525 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZSUTELPOBTVSM-VFNWGFHPSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
594.0
MW (Da)
5.77
ALogP
7
HBA
4
HBD
143.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 8.68 | 8.68 | 2.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.1 | hr | Homo sapiens |
| T1/2 | 0.4333 | hr | Rattus norvegicus |
| T1/2 | 0.9333 | hr | Canis lupus familiaris |
| T1/2 | 0.2833 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 2.1 | nM | 8.68 | 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 | 7 |
| 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