Compound Detail
CHEMBL4868242
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Basic Information
| ChEMBL ID | CHEMBL4868242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKAHFFVNALZECX-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
30
PK Parameters
17
Publications
0
Known Names
Molecular Properties
421.4
MW (Da)
4.55
ALogP
5
HBA
1
HBD
77.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interleukin-2 CHEMBL5880 | IC50 | 7.96 | 7.35 | 11.0 | 2 |
| ORAI1/STIM1 CHEMBL3832644 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.75 | 6.68 | 179.0 | 2 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 6.16 | 6.16 | 694.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12220.6 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 148754.2 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2991.94 | ng.hr.mL-1 | Mus musculus |
| AUC | 23598.4 | ng.hr.mL-1 | Mus musculus |
| AUC | 1306.34 | ng.hr.mL-1 | Mus musculus |
| AUC | 3497.62 | ng.hr.mL-1 | Mus musculus |
| AUC | 7163.8 | ng.hr.mL-1 | Mus musculus |
| AUC | 4214.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 15170.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 33712.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5056.8 | ng.hr.mL-1 | Mus musculus |
| AUC | 5478.2 | ng.hr.mL-1 | Mus musculus |
| AUC | 15170.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 15170.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 7050.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 76695.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 72902.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.9 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.2 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 4000.0 | nM | Rattus norvegicus |
| Cmax | 20000.0 | nM | Rattus norvegicus |
| Cmax | 4200.0 | nM | Mus musculus |
| Cmax | 4000.0 | nM | Mus musculus |
| Cmax | 600.0 | nM | Mus musculus |
| Cmax | 1600.0 | nM | Mus musculus |
| Cmax | 3300.0 | nM | Mus musculus |
| Cmax | 600.0 | nM | Rattus norvegicus |
| Cmax | 2000.0 | nM | Rattus norvegicus |
| Cmax | 4500.0 | nM | Rattus norvegicus |
| Cmax | 1900.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interleukin-2 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of PHA-stimulated IL2 secretion in human Jurkat T cells preincubated ... | 34843241 |
| ORAI1/STIM1 | IC50 | = | 76.0 | nM | 7.12 | Inhibition of Orai1/STIM1 (unknown origin) expressed in HEK293 cells assessed as... | 34843241 |
| Unchecked | IC50 | = | 179.0 | nM | 6.75 | Inhibition of SOCE in human HEK293 cells expressing wild-type orai1 and STIM1 | 34843241 |
| Interleukin-2 | IC50 | = | 182.8 | nM | 6.74 | Inhibition of IL2 in thapsigargin stimulated human whole blood | 34843241 |
| Unchecked | IC50 | = | 243.0 | nM | 6.61 | Inhibition of SOCE in human Jurkat E6.1 cells preincubated for 10 to 30 mins in ... | 34843241 |
| Tumor necrosis factor | IC50 | = | 694.5 | nM | 6.16 | Inhibition of TNF-alpha in thapsigargin stimulated human whole blood | 34843241 |
Literature References
Data from ChEMBL 36 via Core Engine