Compound Detail
CHEMBL487431
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Basic Information
| ChEMBL ID | CHEMBL487431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLEGTVIMOPPIBR-UHFFFAOYSA-N |
8
Targets
9
Activities
2
Assay Types
5
PK Parameters
14
Publications
0
Known Names
Molecular Properties
366.5
MW (Da)
3.53
ALogP
4
HBA
3
HBD
97.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.64
EC50 2 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| UT7 CHEMBL614057 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Plasma CHEMBL613589 | EC50 | 7.58 | 7.58 | 26.0 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 7.11 | 7.11 | 77.0 | 2 |
| Mus musculus CHEMBL375 | EC50 | 6.54 | 6.54 | 290.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.0 | 6.0 | 998.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.0 | 6.0 | 990.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1922.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 68.05 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1413.49 | nM | Rattus norvegicus |
| F | 78.0 | % | Rattus norvegicus |
| T1/2 | 4.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| UT7 | IC50 | = | 23.0 | nM | 7.64 | Antiproliferative activity against stem cell factor-stimulated human UT7 cells | 18554909 |
| Plasma | EC50 | = | 26.0 | nM | 7.58 | Inhibition of SCF-induced histamine release in murine mast cell activation model | 18554909 |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 77.0 | nM | 7.11 | Inhibition of c-Kit by TR-FRET assay | 18447379 |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 77.0 | nM | 7.11 | Inhibition of c-kit | 18554909 |
| Mus musculus | EC50 | = | 290.0 | nM | 6.54 | Inhibition of stem cell factor-induced histamine release in po dosed C57BL/6 mou... | 18554909 |
| Unchecked | IC50 | = | 990.0 | nM | 6.0 | Inhibition of p38 by TR-FRET assay | 18447379 |
| Mitogen-activated protein kinase 14 | IC50 | = | 998.0 | nM | 6.0 | Inhibition of p38alpha | 18554909 |
| Tyrosine-protein kinase Lck | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of Lck by TR-FRET assay | 18447379 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of Src by TR-FRET assay | 18447379 |
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 | 2 |
| 18554909 | 10.1016/j.bmcl.2008.05.089 | Liver microsomes | 2 |
| 18447379 | 10.1021/jm800188g | Mast/stem cell growth factor receptor Kit | 1 |
| 18447379 | 10.1021/jm800188g | Vascular endothelial growth factor receptor 2 | 1 |
| 18447379 | 10.1021/jm800188g | Unchecked | 1 |
| 18447379 | 10.1021/jm800188g | Tyrosine-protein kinase Lck | 1 |
| 18447379 | 10.1021/jm800188g | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 18554909 | 10.1016/j.bmcl.2008.05.089 | Vascular endothelial growth factor receptor 2 | 1 |
| 18554909 | 10.1016/j.bmcl.2008.05.089 | Mitogen-activated protein kinase 14 | 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 | Mus musculus | 1 |
| 18554909 | 10.1016/j.bmcl.2008.05.089 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine