Compound Detail
CHEMBL219106
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COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2N2CCCCC2)c(C(=O)Nc2ccc(Cl)cn2)c1
Basic Information
| ChEMBL ID | CHEMBL219106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJKBLXBZYXGWIS-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
535.0
MW (Da)
5.13
ALogP
6
HBA
3
HBD
110.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.7
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 6.7 | 6.7 | 200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 2.0 | nM | 8.7 | Inhibition of Factor 10a | 19297154 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 200.0 | nM | 6.7 | Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK... | 16931010 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 200.0 | nM | 6.7 | Binding affinity to human ERG | 19297154 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16931010 | 10.1016/j.bmcl.2006.08.039 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19297154 | 10.1016/j.bmcl.2009.02.111 | Coagulation factor X | 1 |
| 19297154 | 10.1016/j.bmcl.2009.02.111 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine