Compound Detail
CHEMBL405401
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Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
Basic Information
| ChEMBL ID | CHEMBL405401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFXXCDFBSLSCGP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
577.7
MW (Da)
6.08
ALogP
7
HBA
3
HBD
102.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Lymphocyte CHEMBL612599 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 110.67 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 2.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 1.5 | nM | 8.82 | Inhibition of Lck by HTRF assay | 18321037 |
| Lymphocyte | IC50 | = | 10.0 | nM | 8.0 | Inhibition of T cell activation in human peripheral blood lymphocytes by mixed l... | 18321037 |
| Mitogen-activated protein kinase 14 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of p38alpha by HTRF assay | 18321037 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of KDR by HTRF assay | 18321037 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18321037 | 10.1021/jm7010996 | Rattus norvegicus | 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 |
Data from ChEMBL 36 via Core Engine