Compound Detail
CHEMBL247272
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Basic Information
| ChEMBL ID | CHEMBL247272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTILEOLOGGMFCS-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
3.87
ALogP
6
HBA
2
HBD
66.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 7.09 | 7.09 | 81.0 | 2 |
| Activated CDC42 kinase 1 CHEMBL4599 | IC50 | 6.74 | 6.74 | 181.0 | 1 |
| T-cell CHEMBL614309 | IC50 | 6.16 | 6.0267 | 690.0 | 3 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1037.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 14.78 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 450.56 | nM | Rattus norvegicus |
| F | 15.0 | % | Rattus norvegicus |
| T1/2 | 2.37 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 81.0 | nM | 7.09 | Inhibition of Lck by HTRF assay | 17276681 |
| Tyrosine-protein kinase Lck | IC50 | = | 81.0 | nM | 7.09 | Inhibition of Lck | 17280833 |
| Activated CDC42 kinase 1 | IC50 | = | 181.0 | nM | 6.74 | Inhibition of Ack1 | 17280833 |
| T-cell | IC50 | = | 690.0 | nM | 6.16 | Inhibition of anti-CD3/CD28-induced IL2 secretion in human T cells | 17280833 |
| T-cell | IC50 | = | 710.0 | nM | 6.15 | Inhibition of anti-CD3/CD28-induced IL2 secretion in human T cells | 17276681 |
| T-cell | IC50 | = | 1710.0 | nM | 5.77 | Inhibition of T cell activation in human mixed lymphocyte reaction | 17280833 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of KDR | 17276681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17280833 | 10.1016/j.bmcl.2007.01.057 | Rattus norvegicus | 6 |
| 17280833 | 10.1016/j.bmcl.2007.01.057 | T-cell | 2 |
| 17276681 | 10.1016/j.bmcl.2007.01.048 | Vascular endothelial growth factor receptor 2 | 1 |
| 17276681 | 10.1016/j.bmcl.2007.01.048 | T-cell | 1 |
| 17276681 | 10.1016/j.bmcl.2007.01.048 | Tyrosine-protein kinase Lck | 1 |
| 17280833 | 10.1016/j.bmcl.2007.01.057 | Activated CDC42 kinase 1 | 1 |
| 17280833 | 10.1016/j.bmcl.2007.01.057 | Tyrosine-protein kinase Lck | 1 |
Data from ChEMBL 36 via Core Engine