Compound Detail
CHEMBL4288086
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Basic Information
| ChEMBL ID | CHEMBL4288086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPOCKNFSXXGFOP-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
2.94
ALogP
4
HBA
2
HBD
79.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 9.3 | 7.5075 | 0.5 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 455.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 8.0 | hr | Homo sapiens |
| T1/2 | 0.9333 | hr | - |
| T1/2 | 0.4833 | hr | Rattus norvegicus |
| T1/2 | 2.467 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-... | 30423248 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-... | 30423248 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 63.0 | nM | 7.2 | Inhibition of JAK3 in human PBMC assessed as reduction in IL15-induced STAT5 pho... | 30423248 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 953.0 | nM | 6.02 | Inhibition of JAK3 in human whole blood assessed as reduction in IL15-induced ST... | 30423248 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Tyrosine-protein kinase JAK3 | 6 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | ADMET | 3 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Unchecked | 3 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Tyrosine-protein kinase JAK1 | 2 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Tyrosine-protein kinase JAK2 | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | No relevant target | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | Rattus norvegicus | 1 |
| 30423248 | 10.1021/acs.jmedchem.8b01308 | JAK1/TYK2 | 1 |
Data from ChEMBL 36 via Core Engine