Compound Detail
CHEMBL3699175
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CCOC(=O)[C@H]1CCCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(c[nH]2)-c2ccc(NC(=O)OC)cc2N1
Basic Information
| ChEMBL ID | CHEMBL3699175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNKJNEZXZHRTHJ-GGRGIUQZSA-N |
1
Targets
2
Activities
1
Assay Types
7
PK Parameters
3
Publications
0
Known Names
Molecular Properties
634.1
MW (Da)
4.67
ALogP
11
HBA
4
HBD
178.0
PSA (Ų)
0.17
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 9.66 | 8.175 | 0.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 303.1 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.8 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 7.0 | % | Rattus norvegicus |
| Fu | 0.002 | - | Rattus norvegicus |
| T1/2 | 0.1167 | hr | Homo sapiens |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 0.5667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 0.22 | nM | 9.66 | Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-P... | 31932224 |
| Coagulation factor XI | Ki | = | 203.0 | nM | 6.69 | In Vitro Assay: The effectiveness of compounds of the present invention as inhib... | - |
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