Compound Detail
CHEMBL4089185
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CC[C@@H]1CCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(c[nH]2)-c2ccc(NC(=O)OC)cc2NC1=O
Basic Information
| ChEMBL ID | CHEMBL4089185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHQBMGRBCCQVRL-NDFTWLSWSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
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
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 9.74 | 9.74 | 0.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 0.18 | nM | 9.74 | Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mi... | 28687203 |
| Coagulation factor XI | Ki | = | 0.18 | nM | 9.74 | 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 | 3 |
| 28687203 | 10.1016/j.bmcl.2017.06.058 | Coagulation factor XI | 1 |
| 28687203 | 10.1016/j.bmcl.2017.06.058 | Plasma | 1 |
| 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