Compound Detail
CHEMBL4636247
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COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)CC1=O)c1cc-2ccn1
Basic Information
| ChEMBL ID | CHEMBL4636247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNKBLNPFIGWKEQ-YNAAKTOLSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
597.1
MW (Da)
7.06
ALogP
5
HBA
2
HBD
100.6
PSA (Ų)
0.32
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 9.05 | 9.05 | 0.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.25 | hr | Rattus norvegicus |
| T1/2 | 0.2167 | hr | Canis lupus familiaris |
| T1/2 | 0.05 | hr | Macaca fascicularis |
| T1/2 | 0.1333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 0.9 | nM | 9.05 | Inhibition of human factor11a using pyro-Glu-Pro-Arg-pNA(para-nitroaniline) subs... | 32456431 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32456431 | 10.1021/acs.jmedchem.0c00464 | ADMET | 4 |
| 32456431 | 10.1021/acs.jmedchem.0c00464 | Coagulation factor XI | 1 |
| 32456431 | 10.1021/acs.jmedchem.0c00464 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine