Compound Detail
CHEMBL3780324
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NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4[nH]nc(O)c4c3)ccn2)CC1
Basic Information
| ChEMBL ID | CHEMBL3780324 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTOUCEKJIQXXLM-DYLHXGEVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
4.50
ALogP
5
HBA
4
HBD
116.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 6.26 | 6.26 | 550.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 6.0 | 6.0 | 999.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 3.7 | nM | 8.43 | Competitive inhibition of human coagulation factor 11a assessed as reduction in ... | 27073051 |
| Plasma kallikrein | Ki | = | 550.0 | nM | 6.26 | Inhibition of human plasma kallikrein assessed as reduction in release of p-nitr... | 27073051 |
| Trypsin | Ki | = | 999.0 | nM | 6.0 | Inhibition of human coagulation trypsin assessed as reduction in release of p-ni... | 27073051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27073051 | 10.1016/j.bmc.2016.03.062 | Unchecked | 3 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Coagulation factor XI | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Plasma | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Coagulation factor VII | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Coagulation factor IX | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Coagulation factor X | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Prothrombin | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Trypsin | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Plasma kallikrein | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Vitamin K-dependent protein C | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Plasminogen | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Tissue-type plasminogen activator | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Urokinase-type plasminogen activator | 1 |
Data from ChEMBL 36 via Core Engine