Compound Detail
CHEMBL3398644
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)/C=C/c4cc(Cl)ccc4-n4cnnn4)[nH]c3Cl)ccc12
Basic Information
| ChEMBL ID | CHEMBL3398644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATVFYMVTZBUXET-NDEHPHGNSA-N |
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
13
Publications
0
Known Names
Molecular Properties
585.5
MW (Da)
4.93
ALogP
8
HBA
4
HBD
156.1
PSA (Ų)
0.18
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 7.39 | 7.39 | 41.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.18 | 6.18 | 660.0 | 1 |
| Kallikrein-1 CHEMBL2319 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 4.72 | 4.72 | 19000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | - | % | Canis lupus familiaris |
| T1/2 | 2.2 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 1.2 | nM | 8.92 | Inhibition of human coagulation factor 11a at 25 degC | 25728130 |
| Plasma kallikrein | Ki | = | 41.0 | nM | 7.39 | Inhibition of plasma kallikrein (unknown origin) | 25728130 |
| Unchecked | Ki | = | 660.0 | nM | 6.18 | Inhibition of chymotrypsin (unknown origin) | 25728130 |
| Kallikrein-1 | Ki | = | 1200.0 | nM | 5.92 | Inhibition of tissue kallikrein (unknown origin) | 25728130 |
| Tissue-type plasminogen activator | Ki | = | 19000.0 | nM | 4.72 | Inhibition of TPA (unknown origin) | 25728130 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Canis familiaris | 4 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Trypsin | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Coagulation factor XI | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Plasma | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Coagulation factor VII | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Coagulation factor IX | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Coagulation factor X | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Prothrombin | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Plasma kallikrein | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Kallikrein-1 | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Unchecked | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Plasminogen | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Tissue-type plasminogen activator | 1 |
Data from ChEMBL 36 via Core Engine