Compound Detail
CHEMBL3699176
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COC(=O)Nc1ccc2c(c1)N[C@@H](CO)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
Basic Information
| ChEMBL ID | CHEMBL3699176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXTHPSNPELPHOX-SZPILTCMSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
592.1
MW (Da)
4.10
ALogP
10
HBA
5
HBD
172.0
PSA (Ų)
0.21
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 9.21 | 9.21 | 0.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 0.61 | nM | 9.21 | 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