Compound Detail
CHEMBL3699189
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COC(=O)c1ccc2c(c1)-c1c[nH]c(n1)[C@@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C/C=C/CCC(=O)N2
Basic Information
| ChEMBL ID | CHEMBL3699189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOXQSSGSIXMEDA-ZFXDGNIOSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
573.0
MW (Da)
4.04
ALogP
9
HBA
3
HBD
156.8
PSA (Ų)
0.18
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 6.99 | 6.8 | 102.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 102.0 | nM | 6.99 | In Vitro Assay: The effectiveness of compounds of the present invention as inhib... | - |
| Coagulation factor XI | Ki | = | 245.0 | nM | 6.61 | 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 | Coagulation factor XI | 1 |
| 31932224 | 10.1016/j.bmcl.2020.126949 | Plasma | 1 |
| 31932224 | 10.1016/j.bmcl.2020.126949 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine