Compound Detail
CHEMBL4104525
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Basic Information
| ChEMBL ID | CHEMBL4104525 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRXWXSZEIJIKNS-QHCPKHFHSA-N |
2
Targets
4
Activities
1
Assay Types
9
PK Parameters
11
Publications
0
Known Names
Molecular Properties
422.3
MW (Da)
5.71
ALogP
4
HBA
1
HBD
58.9
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Potassium voltage-gated channel subfamily A member 5 CHEMBL4306 | IC50 | 7.96 | 7.75 | 11.0 | 2 |
| A-type voltage-gated potassium channel KCND3 CHEMBL1964 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.7 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 16.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 14.3 | mL.min-1.kg-1 | Macaca mulatta |
| F | 93.0 | % | Canis lupus familiaris |
| F | 34.0 | % | Rattus norvegicus |
| F | 21.0 | % | Macaca mulatta |
| T1/2 | 2.6 | hr | Canis lupus familiaris |
| T1/2 | 1.6 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Potassium voltage-gated channel subfamily A member 5 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human... | 28131713 |
| Potassium voltage-gated channel subfamily A member 5 | IC50 | = | 29.0 | nM | 7.54 | Inhibition of Kv1.5 (unknown origin) | 28131713 |
| A-type voltage-gated potassium channel KCND3 | IC50 | = | 8300.0 | nM | 5.08 | Inhibition of Kv4.3 (unknown origin) assessed as reduction in transient outward ... | 28131713 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28131713 | 10.1016/j.bmcl.2016.12.054 | Canis familiaris | 15 |
| 28131713 | 10.1016/j.bmcl.2016.12.054 | Rattus norvegicus | 4 |
| 28131713 | 10.1016/j.bmcl.2016.12.054 | Rhesus monkey | 4 |
| 28131713 | 10.1016/j.bmcl.2016.12.054 | Plasma | 3 |
| 28131713 | 10.1016/j.bmcl.2016.12.054 | Potassium voltage-gated channel subfamily A member 5 | 2 |
| 28131713 | 10.1016/j.bmcl.2016.12.054 | Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) | 2 |
| 28131713 | 10.1016/j.bmcl.2016.12.054 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 28131713 | 10.1016/j.bmcl.2016.12.054 | Unchecked | 2 |
| 28131713 | 10.1016/j.bmcl.2016.12.054 | A-type voltage-gated potassium channel KCND3 | 1 |
| 28131713 | 10.1016/j.bmcl.2016.12.054 | Sodium channel protein type 5 subunit alpha | 1 |
| 28131713 | 10.1016/j.bmcl.2016.12.054 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine