Compound Detail
CHEMBL66031
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL66031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZHDPIVTQKXAQQ-UHFFFAOYSA-N |
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
340.2
MW (Da)
4.01
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.34
Kd 2 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL3608 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Fructose-1,6-bisphosphatase 1 CHEMBL3975 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Ephrin type-B receptor 2 CHEMBL3290 | Kd | 4.82 | 4.82 | 15200.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 4.82 | 4.82 | 15200.0 | 1 |
| Ephrin type-B receptor 2 CHEMBL3290 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 46.0 | nM | 7.34 | Inhibition of EGF-mediated mitogenesis in Swiss 3T3 cells | 8632415 |
| MAP kinase-interacting serine/threonine-protein kinase 1 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of MNK1 | 20722422 |
| Fructose-1,6-bisphosphatase 1 | IC50 | = | 4000.0 | nM | 5.4 | Concentration required to inhibit the human liver recombinant fructose-1,6-bisph... | 11140724 |
| Unchecked | Kd | = | 15200.0 | nM | 4.82 | Binding constant for EphB2 tyrosine kinase | 15456253 |
| Ephrin type-B receptor 2 | Kd | = | 15200.0 | nM | 4.82 | Equilibrium binding constant for EPH receptor B2 | 15857128 |
| Unchecked | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of EphB2 receptor tyrosine kinase in ELISA assay | 15456253 |
| Ephrin type-B receptor 2 | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of EPH receptor B2 using ELISA | 15857128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8632415 | 10.1021/jm950692f | Epidermal growth factor receptor | 2 |
| 8632415 | 10.1021/jm950692f | Unchecked | 2 |
| 8632415 | 10.1021/jm950692f | Fibroblast growth factor receptor | 2 |
| 15456253 | 10.1021/jm049733a | Unchecked | 2 |
| 15857128 | 10.1021/jm0492204 | Ephrin type-B receptor 2 | 2 |
| 11140724 | 10.1016/s0960-894x(00)00586-2 | Fructose-1,6-bisphosphatase 1 | 1 |
| 10639288 | 10.1021/jm9903949 | Epidermal growth factor receptor | 1 |
| 8632415 | 10.1021/jm950692f | Insulin receptor | 1 |
| 8632415 | 10.1021/jm950692f | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 8632415 | 10.1021/jm950692f | Protein kinase C (PKC) | 1 |
| 8632415 | 10.1021/jm950692f | Platelet-derived growth factor receptor | 1 |
| 20722422 | 10.1021/jm1005513 | MAP kinase-interacting serine/threonine-protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine