Compound Detail
CHEMBL4646216
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O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1CCCCC(=O)Nc2ccccc2-c2c[nH]c1n2
Basic Information
| ChEMBL ID | CHEMBL4646216 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKBAODLIXZYQRL-JTPHSUOKSA-N |
1
Targets
1
Activities
1
Assay Types
7
PK Parameters
3
Publications
0
Known Names
Molecular Properties
503.0
MW (Da)
4.09
ALogP
7
HBA
3
HBD
130.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 7.32 | 7.32 | 48.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.503 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 53.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
| Fu | - | - | Rattus norvegicus |
| T1/2 | 0.1 | hr | Homo sapiens |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| t1/2 | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 48.0 | nM | 7.32 | Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-P... | 31932224 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31932224 | 10.1016/j.bmcl.2020.126949 | ADMET | 10 |
| 31932224 | 10.1016/j.bmcl.2020.126949 | Coagulation factor XI | 1 |
| 31932224 | 10.1016/j.bmcl.2020.126949 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine