Compound Detail
CHEMBL512840
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Basic Information
| ChEMBL ID | CHEMBL512840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RITKUWAOEQBXTJ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
400.4
MW (Da)
4.31
ALogP
4
HBA
2
HBD
84.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| UT7 CHEMBL614057 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 6.26 | 6.26 | 546.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 5.92 | 5.92 | 1210.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 5.76 | 5.76 | 1750.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.45 | 5.45 | 3530.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 75.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 28.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 19.98 | nM | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
| T1/2 | 1.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| UT7 | IC50 | = | 30.0 | nM | 7.52 | Antiproliferative activity against stem cell factor-stimulated human UT7 cells | 18554909 |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 37.0 | nM | 7.43 | Inhibition of c-kit | 18554909 |
| Tyrosine-protein kinase Lck | IC50 | = | 546.0 | nM | 6.26 | Inhibition of Lck | 18554909 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 1210.0 | nM | 5.92 | Inhibition of Src | 18554909 |
| Mitogen-activated protein kinase 14 | IC50 | = | 1750.0 | nM | 5.76 | Inhibition of p38alpha | 18554909 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 3530.0 | nM | 5.45 | Inhibition of KDR | 18554909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18554909 | 10.1016/j.bmcl.2008.05.089 | Rattus norvegicus | 6 |
| 18554909 | 10.1016/j.bmcl.2008.05.089 | Unchecked | 4 |
| 18554909 | 10.1016/j.bmcl.2008.05.089 | Liver microsomes | 2 |
| 18554909 | 10.1016/j.bmcl.2008.05.089 | Vascular endothelial growth factor receptor 2 | 1 |
| 18554909 | 10.1016/j.bmcl.2008.05.089 | Mast/stem cell growth factor receptor Kit | 1 |
| 18554909 | 10.1016/j.bmcl.2008.05.089 | UT7 | 1 |
| 18554909 | 10.1016/j.bmcl.2008.05.089 | Mitogen-activated protein kinase 14 | 1 |
| 18554909 | 10.1016/j.bmcl.2008.05.089 | Tyrosine-protein kinase Lck | 1 |
| 18554909 | 10.1016/j.bmcl.2008.05.089 | Proto-oncogene tyrosine-protein kinase Src | 1 |
Data from ChEMBL 36 via Core Engine