Compound Detail
CHEMBL407063
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Cc1ccc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
Basic Information
| ChEMBL ID | CHEMBL407063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIMJOFDKLFAAOU-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
607.6
MW (Da)
5.94
ALogP
7
HBA
3
HBD
102.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Blood CHEMBL613416 | IC50 | 7.8 | 6.9 | 16.0 | 2 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Lymphocyte CHEMBL612599 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 5.22 | 5.22 | 6078.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 332.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 8.167 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 64.19 | nM | Rattus norvegicus |
| F | 8.0 | % | Rattus norvegicus |
| T1/2 | 3.8 | hr | Rattus norvegicus |
| Tmax | 0.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 0.3 | nM | 9.52 | Inhibition of Lck by HTRF assay | 18321037 |
| Mitogen-activated protein kinase 14 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of p38alpha by HTRF assay | 18321037 |
| Blood | IC50 | = | 16.0 | nM | 7.8 | Inhibition of anti-CD3-induced IL2 production in human whole blood by ELISA | 18321037 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of KDR by HTRF assay | 18321037 |
| Lymphocyte | IC50 | = | 21.0 | nM | 7.68 | Inhibition of T cell activation in human peripheral blood lymphocytes by mixed l... | 18321037 |
| Blood | IC50 | = | 1010.0 | nM | 6.0 | Inhibition of LPS-induced TNFalpha production in human whole blood by ELISA | 18321037 |
| Angiopoietin-1 receptor | IC50 | = | 6078.0 | nM | 5.22 | Inhibition of Tie2 by HTRF assay | 18321037 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18321037 | 10.1021/jm7010996 | Rattus norvegicus | 7 |
| 18321037 | 10.1021/jm7010996 | Blood | 3 |
| 18321037 | 10.1021/jm7010996 | Plasma | 3 |
| 18321037 | 10.1021/jm7010996 | Tyrosine-protein kinase Lck | 1 |
| 18321037 | 10.1021/jm7010996 | Mitogen-activated protein kinase 14 | 1 |
| 18321037 | 10.1021/jm7010996 | Tyrosine-protein kinase JAK3 | 1 |
| 18321037 | 10.1021/jm7010996 | Lymphocyte | 1 |
| 18321037 | 10.1021/jm7010996 | Angiopoietin-1 receptor | 1 |
| 18321037 | 10.1021/jm7010996 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine