Compound Detail
CHEMBL272850
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COc1cc(OC)cc(C(=O)Nc2ccc(C)c(C(=O)Nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3)c2)c1
Basic Information
| ChEMBL ID | CHEMBL272850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRPDQNYYMPGXNV-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
581.7
MW (Da)
4.80
ALogP
9
HBA
3
HBD
121.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Blood CHEMBL613416 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Lymphocyte CHEMBL612599 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 528.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 4.833 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 328.36 | nM | Rattus norvegicus |
| F | 8.0 | % | Rattus norvegicus |
| T1/2 | 2.5 | hr | Rattus norvegicus |
| Tmax | 0.33 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 1.4 | nM | 8.85 | Inhibition of Lck by HTRF assay | 18321037 |
| Mitogen-activated protein kinase 14 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of p38alpha by HTRF assay | 18321037 |
| Blood | IC50 | = | 43.0 | nM | 7.37 | Inhibition of anti-CD3-induced IL2 production in human whole blood by ELISA | 18321037 |
| Lymphocyte | IC50 | = | 77.0 | nM | 7.11 | Inhibition of T cell activation in human peripheral blood lymphocytes by mixed l... | 18321037 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of KDR by HTRF assay | 18321037 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18321037 | 10.1021/jm7010996 | Rattus norvegicus | 7 |
| 18321037 | 10.1021/jm7010996 | Plasma | 3 |
| 18321037 | 10.1021/jm7010996 | Tyrosine-protein kinase Lck | 1 |
| 18321037 | 10.1021/jm7010996 | Angiopoietin-1 receptor | 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 | Vascular endothelial growth factor receptor 2 | 1 |
| 18321037 | 10.1021/jm7010996 | Blood | 1 |
Data from ChEMBL 36 via Core Engine