Compound Detail
CHEMBL515919
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Basic Information
| ChEMBL ID | CHEMBL515919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMFPOQCLAWEMKA-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
16
PK Parameters
11
Publications
0
Known Names
Molecular Properties
469.9
MW (Da)
4.27
ALogP
5
HBA
3
HBD
107.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.15
Ki 2 meas. best 9.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.98 | 9.98 | 0.1 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1500.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 6170.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 770.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 24.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 16.2 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 57.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 88.9 | % | Canis lupus familiaris |
| F | 77.6 | % | Macaca fascicularis |
| F | 48.6 | % | Rattus norvegicus |
| Fu | 0.634 | - | Homo sapiens |
| T1/2 | 7.9 | hr | Canis lupus familiaris |
| T1/2 | 11.4 | hr | Macaca fascicularis |
| T1/2 | 5.5 | hr | Rattus norvegicus |
| Vd | 16.8 | L.kg-1 | Canis lupus familiaris |
| Vd | 16.3 | L.kg-1 | Macaca fascicularis |
| Vd | 26.5 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.105 | nM | 9.98 | Inhibition of Factor 10a | 19297154 |
| Coagulation factor X | IC50 | = | 0.7 | nM | 9.15 | Inhibition of Factor 10a | 19297154 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 2100.0 | nM | 5.68 | Binding affinity to human ERG | 19297154 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of human ERG expressed in HEK293 cells by patch-clamp method | 19297154 |
| Unchecked | IC50 | = | 7200.0 | nM | 5.14 | Inhibition of kallikrein | 19297154 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19297154 | 10.1016/j.bmcl.2009.02.111 | Canis familiaris | 5 |
| 19297154 | 10.1016/j.bmcl.2009.02.111 | Cynomolgus monkey | 5 |
| 19297154 | 10.1016/j.bmcl.2009.02.111 | Rattus norvegicus | 5 |
| 19297154 | 10.1016/j.bmcl.2009.02.111 | Plasma | 3 |
| 19297154 | 10.1016/j.bmcl.2009.02.111 | Coagulation factor X | 2 |
| 19297154 | 10.1016/j.bmcl.2009.02.111 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 19297154 | 10.1016/j.bmcl.2009.02.111 | Unchecked | 2 |
| 19297154 | 10.1016/j.bmcl.2009.02.111 | Prothrombin | 1 |
| 19297154 | 10.1016/j.bmcl.2009.02.111 | Tissue-type plasminogen activator | 1 |
| 19297154 | 10.1016/j.bmcl.2009.02.111 | Vitamin K-dependent protein C | 1 |
| 19297154 | 10.1016/j.bmcl.2009.02.111 | Plasminogen | 1 |
Data from ChEMBL 36 via Core Engine