Compound Detail
CHEMBL2387221
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Basic Information
| ChEMBL ID | CHEMBL2387221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZBYGJGLZFYXII-GXFFZTMASA-N |
1
Targets
2
Activities
2
Assay Types
9
PK Parameters
10
Publications
0
Known Names
Molecular Properties
393.2
MW (Da)
3.81
ALogP
4
HBA
2
HBD
94.9
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.84
Ki 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | EC50 | 6.84 | 6.84 | 145.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 428588.0 | ng.hr.mL-1 | Mus musculus |
| CL | 4.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 36.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 11.0 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 143000.0 | nM | Mus musculus |
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 4.1 | hr | Rattus norvegicus |
| Vd | 1.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | Ki | = | 1.4 | nM | 8.85 | Inhibition of TYK2 (unknown origin) | 23668484 |
| Non-receptor tyrosine-protein kinase TYK2 | EC50 | = | 145.0 | nM | 6.84 | Inhibition of TYK2 (unknown origin) assessed as inhibition of STAT4 phosphorylat... | 23668484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23668484 | 10.1021/jm400266t | Unchecked | 5 |
| 23668484 | 10.1021/jm400266t | Rattus norvegicus | 4 |
| 23668484 | 10.1021/jm400266t | Plasma | 3 |
| 23668484 | 10.1021/jm400266t | Mus musculus | 2 |
| 23668484 | 10.1021/jm400266t | Liver microsomes | 2 |
| 23668484 | 10.1021/jm400266t | MDCK | 2 |
| 23668484 | 10.1021/jm400266t | No relevant target | 2 |
| 23668484 | 10.1021/jm400266t | Non-receptor tyrosine-protein kinase TYK2 | 2 |
| 23668484 | 10.1021/jm400266t | ADMET | 1 |
| 23668484 | 10.1021/jm400266t | Liver | 1 |
Data from ChEMBL 36 via Core Engine