Compound Detail
CHEMBL215813
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Basic Information
| ChEMBL ID | CHEMBL215813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXLSIJUGUJXUIP-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
7
PK Parameters
10
Publications
0
Known Names
Molecular Properties
436.4
MW (Da)
5.77
ALogP
4
HBA
2
HBD
80.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| T-cell CHEMBL614309 | IC50 | 6.99 | 6.905 | 102.0 | 2 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.96 | 6.96 | 109.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 6.25 | 6.25 | 557.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 305.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 22.28 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 153.51 | nM | Rattus norvegicus |
| F | 11.0 | % | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 0.6 | nM | 9.22 | Inhibition of Lck by HTRF kinase assay | 16970394 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of KDR by HTRF kinase assay | 16970394 |
| T-cell | IC50 | = | 102.0 | nM | 6.99 | Inhibition of human T cell proliferation by mixed lymphocyte reaction | 16970394 |
| Mitogen-activated protein kinase 14 | IC50 | = | 109.0 | nM | 6.96 | Inhibition of p38-alpha by HTRF kinase assay | 16970394 |
| T-cell | IC50 | = | 152.0 | nM | 6.82 | Inhibition of anti CD3/CD28-induced IL2 secretion in human T cells | 16970394 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 557.0 | nM | 6.25 | Inhibition of Jak3 by HTRF kinase assay | 16970394 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16970394 | 10.1021/jm0605482 | Rattus norvegicus | 8 |
| 16970394 | 10.1021/jm0605482 | T-cell | 2 |
| 16970394 | 10.1021/jm0605482 | Homo sapiens | 2 |
| 16970394 | 10.1021/jm0605482 | Plasma | 2 |
| 16970394 | 10.1021/jm0605482 | Tyrosine-protein kinase Lck | 1 |
| 16970394 | 10.1021/jm0605482 | Vascular endothelial growth factor receptor 2 | 1 |
| 16970394 | 10.1021/jm0605482 | Mitogen-activated protein kinase 14 | 1 |
| 16970394 | 10.1021/jm0605482 | Tyrosine-protein kinase JAK3 | 1 |
| 16970394 | 10.1021/jm0605482 | No relevant target | 1 |
| 16970394 | 10.1021/jm0605482 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine