Compound Detail
CHEMBL205447
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Basic Information
| ChEMBL ID | CHEMBL205447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWMQJCAMZAGHHZ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
9
PK Parameters
7
Publications
0
Known Names
Molecular Properties
499.7
MW (Da)
4.89
ALogP
5
HBA
2
HBD
62.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.21
IC50 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 8 CHEMBL4596 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| C-C chemokine receptor type 8 CHEMBL4596 | Ki | 7.21 | 7.21 | 62.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 6.1 | 6.1 | 800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 51.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 23.33 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 566.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 66.67 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 17.0 | % | Rattus norvegicus |
| F | 20.0 | % | Canis lupus familiaris |
| T1/2 | 0.7 | hr | Rattus norvegicus |
| T1/2 | 11.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 8 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of I309-induced chemotaxis in L1.2 cells expressing CCR8 | 16640325 |
| C-C chemokine receptor type 8 | Ki | = | 62.0 | nM | 7.21 | Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells | 16640325 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 800.0 | nM | 6.1 | Displacement of [3H]dofetilide from hERG expressed in HEK293 cells | 16640325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16640325 | 10.1021/jm050965z | Canis familiaris | 4 |
| 16640325 | 10.1021/jm050965z | Caco-2 | 3 |
| 16640325 | 10.1021/jm050965z | Rattus norvegicus | 3 |
| 16640325 | 10.1021/jm050965z | C-C chemokine receptor type 8 | 2 |
| 16640325 | 10.1021/jm050965z | Liver microsomes | 2 |
| 16640325 | 10.1021/jm050965z | Cytochrome P450 3A4 | 1 |
| 16640325 | 10.1021/jm050965z | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine