Compound Detail
CHEMBL360195
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Basic Information
| ChEMBL ID | CHEMBL360195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWKDMGIRFQHGHQ-VOTSOKGWSA-N |
6
Targets
6
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
338.4
MW (Da)
5.55
ALogP
2
HBA
2
HBD
63.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-1 CHEMBL2319 | Ki | 7.08 | 7.08 | 83.0 | 1 |
| Trypsin CHEMBL2366 | Ki | 7.02 | 7.02 | 96.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 6.87 | 6.87 | 134.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 6.78 | 6.78 | 168.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.62 | 6.62 | 237.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 5.35 | 5.35 | 4465.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1962.78 | ng.hr.mL-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 0.62 | hr | Rattus norvegicus |
| Vd | 1.2 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-1 | Ki | = | 83.0 | nM | 7.08 | Binding affinity value against kallikrein | 15582418 |
| Trypsin | Ki | = | 96.0 | nM | 7.02 | Binding affinity value against trypsin | 15582418 |
| Plasminogen | Ki | = | 134.0 | nM | 6.87 | Binding affinity value against plasmin | 15582418 |
| Urokinase-type plasminogen activator | Ki | = | 168.0 | nM | 6.78 | Binding affinity value against urokinase plasminogen activator | 15582418 |
| Unchecked | Ki | = | 237.0 | nM | 6.62 | Binding affinity value against thrombin | 15582418 |
| Tissue-type plasminogen activator | Ki | = | 4465.0 | nM | 5.35 | Binding affinity value against Tissue plasminogen activator | 15582418 |
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 |
Data from ChEMBL 36 via Core Engine