Compound Detail
CHEMBL185515
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Basic Information
| ChEMBL ID | CHEMBL185515 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEPIUXBUJVISNN-UHFFFAOYSA-N |
8
Targets
9
Activities
2
Assay Types
4
PK Parameters
10
Publications
0
Known Names
Molecular Properties
397.6
MW (Da)
5.58
ALogP
2
HBA
2
HBD
53.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.33
IC50 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 7.33 | 7.315 | 47.0 | 2 |
| Trypsin CHEMBL2366 | Ki | 7.05 | 7.05 | 90.0 | 1 |
| Kallikrein-1 CHEMBL2319 | Ki | 6.24 | 6.24 | 576.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 5.88 | 5.88 | 1302.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.75 | 5.75 | 1796.0 | 1 |
| Acid-sensing ion channel 1 CHEMBL3562170 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 5.21 | 5.21 | 6230.0 | 1 |
| Acid-sensing ion channel 3 CHEMBL5757 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 147.1 | ng.hr.mL-1 | Rattus norvegicus |
| F | 55.0 | % | Rattus norvegicus |
| T1/2 | 0.55 | hr | Rattus norvegicus |
| Vd | 10.3 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urokinase-type plasminogen activator | Ki | = | 47.0 | nM | 7.33 | Binding affinity value against urokinase plasminogen activator | 15582418 |
| Urokinase-type plasminogen activator | Ki | = | 50.12 | nM | 7.3 | Inhibition of urokinase | 19385614 |
| Trypsin | Ki | = | 90.0 | nM | 7.05 | Binding affinity value against trypsin | 15582418 |
| Kallikrein-1 | Ki | = | 576.0 | nM | 6.24 | Binding affinity value against kallikrein | 15582418 |
| Plasminogen | Ki | = | 1302.0 | nM | 5.88 | Binding affinity value against plasmin | 15582418 |
| Unchecked | Ki | = | 1796.0 | nM | 5.75 | Binding affinity value against thrombin | 15582418 |
| Acid-sensing ion channel 1 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of ASIC1a in rat dorsal root ganglion neurons assessed as reduction i... | 29699911 |
| Tissue-type plasminogen activator | Ki | = | 6230.0 | nM | 5.21 | Binding affinity value against Tissue plasminogen activator | 15582418 |
| Acid-sensing ion channel 3 | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of ASIC3 in rat DRG neurons | 23121096 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15582418 | 10.1016/j.bmcl.2004.10.026 | ADMET | 5 |
| 15582418 | 10.1016/j.bmcl.2004.10.026 | Urokinase-type plasminogen activator | 1 |
| 15582418 | 10.1016/j.bmcl.2004.10.026 | Tissue-type plasminogen activator | 1 |
| 15582418 | 10.1016/j.bmcl.2004.10.026 | Unchecked | 1 |
| 15582418 | 10.1016/j.bmcl.2004.10.026 | Plasminogen | 1 |
| 15582418 | 10.1016/j.bmcl.2004.10.026 | Kallikrein-1 | 1 |
| 15582418 | 10.1016/j.bmcl.2004.10.026 | Trypsin | 1 |
| 19385614 | 10.1021/jm801444x | Urokinase-type plasminogen activator | 1 |
| 23121096 | 10.1021/jm3011433 | Acid-sensing ion channel 3 | 1 |
| 29699911 | 10.1016/j.bmc.2018.04.042 | Acid-sensing ion channel 1 | 1 |
Data from ChEMBL 36 via Core Engine