Compound Detail
CHEMBL4776512
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CN(C)/C(OCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)=C(\C#N)C(O)c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
Basic Information
| ChEMBL ID | CHEMBL4776512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIMMQTOXCKHRNO-LSWMGQQCSA-N |
1
Targets
1
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
662.6
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL5250 | IC50 | 6.25 | 6.25 | 563.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 963500.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1484.0 | nM | Rattus norvegicus |
| MRT | 2.38 | hr | Rattus norvegicus |
| T1/2 | 2.92 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
| Vd | 8.7 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 563.7 | nM | 6.25 | Inhibition of JAK3 in mouse BaF3 cells assessed as reduction in cell viability i... | 33214827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33214827 | 10.1021/acsmedchemlett.0c00323 | ADMET | 21 |
| 33214827 | 10.1021/acsmedchemlett.0c00323 | Unchecked | 8 |
| 33214827 | 10.1021/acsmedchemlett.0c00323 | Mus musculus | 8 |
| 33214827 | 10.1021/acsmedchemlett.0c00323 | Tyrosine-protein kinase JAK3 | 4 |
| 33214827 | 10.1021/acsmedchemlett.0c00323 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine