Compound Detail
CHEMBL214530
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Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCCCN3CCOCC3)ncc2c1
Basic Information
| ChEMBL ID | CHEMBL214530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNPBIVBXLHZEEY-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
563.6
MW (Da)
6.32
ALogP
6
HBA
2
HBD
79.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| T-cell CHEMBL614309 | IC50 | 8.3 | 7.74 | 5.0 | 2 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 5.66 | 5.66 | 2189.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 0.4 | nM | 9.4 | Inhibition of Lck by HTRF kinase assay | 16970394 |
| T-cell | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human T cell proliferation by mixed lymphocyte reaction | 16970394 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of KDR by HTRF kinase assay | 16970394 |
| Mitogen-activated protein kinase 14 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of p38-alpha by HTRF kinase assay | 16970394 |
| T-cell | IC50 | = | 66.0 | nM | 7.18 | Inhibition of anti CD3/CD28-induced IL2 secretion in human T cells | 16970394 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 2189.0 | nM | 5.66 | Inhibition of Jak3 by HTRF kinase assay | 16970394 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16970394 | 10.1021/jm0605482 | T-cell | 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 |
Data from ChEMBL 36 via Core Engine