Compound Detail
CHEMBL169186
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Basic Information
| ChEMBL ID | CHEMBL169186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHIMVPIOWKYPSO-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
5
PK Parameters
13
Publications
0
Known Names
Molecular Properties
471.0
MW (Da)
5.02
ALogP
8
HBA
1
HBD
78.0
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 6.96 | 6.96 | 110.0 | 2 |
| A549 CHEMBL392 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Ephrin type-B receptor 4 CHEMBL5147 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Tyrosine-protein kinase CSK CHEMBL2634 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.66 | 5.66 | 2170.0 | 1 |
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7900.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 36.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2960.0 | nM | Rattus norvegicus |
| F | 86.0 | % | Rattus norvegicus |
| T1/2 | 5.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 110.0 | nM | 6.96 | Inhibition of c-Src transfected 3T3 cell proliferation | 14761189 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human c-SRC expressed in mouse NIH/3T3 cells assessed as reduction... | 29617135 |
| A549 | IC50 | = | 130.0 | nM | 6.89 | In vitro inhibitory concentration against proliferation of A459 cell line. | 14761189 |
| Ephrin type-B receptor 4 | IC50 | = | 350.0 | nM | 6.46 | Inhibition of EphB4 | 18434142 |
| Tyrosine-protein kinase CSK | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of Tyrosine-protein kinase CSK | 14761189 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 2170.0 | nM | 5.66 | In vitro inhibitory concentration against VEGF receptor 2. | 14761189 |
| Angiopoietin-1 receptor | IC50 | = | 11300.0 | nM | 4.95 | Inhibition of Tyrosine protein kinase receptor TIE-2 | 14761189 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14761189 | 10.1021/jm030317k | Rattus norvegicus | 8 |
| 29617135 | 10.1021/acs.jmedchem.8b00164 | Proto-oncogene tyrosine-protein kinase Src | 3 |
| 14761189 | 10.1021/jm030317k | Proto-oncogene tyrosine-protein kinase Src | 2 |
| 14761189 | 10.1021/jm030317k | No relevant target | 2 |
| 14761189 | 10.1021/jm030317k | Vascular endothelial growth factor receptor 2 | 1 |
| 14761189 | 10.1021/jm030317k | A549 | 1 |
| 14761189 | 10.1021/jm030317k | Vascular endothelial growth factor receptor 1 | 1 |
| 14761189 | 10.1021/jm030317k | Fibroblast growth factor receptor 1 | 1 |
| 14761189 | 10.1021/jm030317k | Angiopoietin-1 receptor | 1 |
| 14761189 | 10.1021/jm030317k | Tyrosine-protein kinase CSK | 1 |
| 18434142 | 10.1016/j.bmcl.2008.04.015 | Ephrin type-B receptor 4 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 29617135 | 10.1021/acs.jmedchem.8b00164 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine