Compound Detail
CHEMBL4641689
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COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)O)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
Basic Information
| ChEMBL ID | CHEMBL4641689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVFGMEOCINNLRL-ZZLWHMAOSA-N |
1
Targets
2
Activities
1
Assay Types
7
PK Parameters
3
Publications
0
Known Names
Molecular Properties
606.0
MW (Da)
4.19
ALogP
10
HBA
5
HBD
189.0
PSA (Ų)
0.20
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 9.17 | 7.705 | 0.7 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8.485 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 7.7 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
| Fu | 0.014 | - | Rattus norvegicus |
| T1/2 | 1.167 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.25 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 0.67 | nM | 9.17 | Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-P... | 31932224 |
| Coagulation factor XI | Ki | = | 580.0 | nM | 6.24 | Factor XIa assay : The effectiveness of compounds of the present invention as in... | - |
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