Compound Detail
CHEMBL4438385
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COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1ncn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4438385 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRFBPSQUHXGFOO-VQRJTFEDSA-N |
| Parent Compound | CHEMBL4595560 |
| Active Moiety | CHEMBL4595560 |
5
Targets
5
Activities
1
Assay Types
4
PK Parameters
16
Publications
0
Known Names
Molecular Properties
605.1
MW (Da)
6.44
ALogP
7
HBA
3
HBD
127.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 8.39 | 8.39 | 4.1 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.02 | 8.02 | 9.6 | 1 |
| Coagulation factor XII CHEMBL2821 | Ki | 5.6 | 5.6 | 2530.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 5.53 | 5.53 | 2940.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.9167 | hr | Homo sapiens |
| T1/2 | 1.133 | hr | Rattus norvegicus |
| T1/2 | 1.217 | hr | Canis lupus familiaris |
| T1/2 | 0.8 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 4.1 | nM | 8.39 | Inhibition of human activated factor XI using pyro-Glu-Pro-Arg-pNA as substrate ... | 31833761 |
| Plasma kallikrein | Ki | = | 6.3 | nM | 8.2 | Inhibition of human kallikrein using H-(D)-Pro-Phe-Arg-pNA as substrate by spect... | 31833761 |
| Unchecked | Ki | = | 9.6 | nM | 8.02 | Inhibition of rabbit activated His-tagged factor XI expressed in Escherichia col... | 31833761 |
| Coagulation factor XII | Ki | = | 2530.0 | nM | 5.6 | Inhibition of activated human coagulation factor XII using H-(D)-CHT-Gly-Arg-pNA... | 31833761 |
| Tissue-type plasminogen activator | Ki | = | 2940.0 | nM | 5.53 | Inhibition of activated human tPA using methylsulfonyl-D-cyclohexylalanyl-Gly-Ar... | 31833761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31833761 | 10.1021/acs.jmedchem.9b01768 | Unchecked | 12 |
| 31833761 | 10.1021/acs.jmedchem.9b01768 | ADMET | 7 |
| 31833761 | 10.1021/acs.jmedchem.9b01768 | Oryctolagus cuniculus | 3 |
| 31833761 | 10.1021/acs.jmedchem.9b01768 | Plasma | 2 |
| 31833761 | 10.1021/acs.jmedchem.9b01768 | Coagulation factor XI | 1 |
| 31833761 | 10.1021/acs.jmedchem.9b01768 | Coagulation factor VII | 1 |
| 31833761 | 10.1021/acs.jmedchem.9b01768 | Coagulation factor IX | 1 |
| 31833761 | 10.1021/acs.jmedchem.9b01768 | Coagulation factor X | 1 |
| 31833761 | 10.1021/acs.jmedchem.9b01768 | Coagulation factor XII | 1 |
| 31833761 | 10.1021/acs.jmedchem.9b01768 | Prothrombin | 1 |
| 31833761 | 10.1021/acs.jmedchem.9b01768 | Trypsin | 1 |
| 31833761 | 10.1021/acs.jmedchem.9b01768 | Plasma kallikrein | 1 |
| 31833761 | 10.1021/acs.jmedchem.9b01768 | Vitamin K-dependent protein C | 1 |
| 31833761 | 10.1021/acs.jmedchem.9b01768 | Plasminogen | 1 |
| 31833761 | 10.1021/acs.jmedchem.9b01768 | Tissue-type plasminogen activator | 1 |
| 31833761 | 10.1021/acs.jmedchem.9b01768 | Urokinase-type plasminogen activator | 1 |
Data from ChEMBL 36 via Core Engine