Compound Detail
CHEMBL3699199
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COC(=O)Nc1ccc2c(c1)NC(=O)CCC(C)CC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
Basic Information
| ChEMBL ID | CHEMBL3699199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVOIKCXCASZUKR-VOBRMDIDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
604.1
MW (Da)
4.90
ALogP
9
HBA
4
HBD
168.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 8.23 | 7.99 | 5.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 5.9 | nM | 8.23 | Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mi... | 28687203 |
| Coagulation factor XI | Ki | = | 18.0 | nM | 7.75 | Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mi... | 28687203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28687203 | 10.1016/j.bmcl.2017.06.058 | Coagulation factor XI | 2 |
| 28687203 | 10.1016/j.bmcl.2017.06.058 | Plasma | 2 |
Data from ChEMBL 36 via Core Engine