Compound Detail
CHEMBL521509
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Basic Information
| ChEMBL ID | CHEMBL521509 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQKSFYBCJSWDGS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
406.4
MW (Da)
3.07
ALogP
5
HBA
1
HBD
76.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Blood CHEMBL613416 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.78 | 4.78 | 16700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 29.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Blood | IC50 | = | 160.0 | nM | 6.8 | Inhibition of LPS-induced TNFalpha production in human whole blood | 18835163 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 16700.0 | nM | 4.78 | Displacement of [35S]MK-499 from human ERG expressed in HEK293 cells | 18835163 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 4 |
| 18835163 | 10.1016/j.bmcl.2008.09.009 | Blood | 1 |
| 18835163 | 10.1016/j.bmcl.2008.09.009 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine