Compound Detail
CHEMBL3814812
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Basic Information
| ChEMBL ID | CHEMBL3814812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYWCOZMVACEZGO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
581.1
MW (Da)
5.75
ALogP
7
HBA
3
HBD
83.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.82 | 7.695 | 1.5 | 2 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.92 | 7.92 | 12.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 1.5 | nM | 8.82 | Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence ba... | 27288180 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 12.1 | nM | 7.92 | Inhibition of His-tagged human recombinant Her2 (676 to 1255 residues) expressed... | 27288180 |
| Epidermal growth factor receptor | IC50 | = | 271.0 | nM | 6.57 | Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells ass... | 27288180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27288180 | 10.1016/j.bmc.2016.05.063 | Epidermal growth factor receptor | 3 |
| 27288180 | 10.1016/j.bmc.2016.05.063 | Receptor tyrosine-protein kinase erbB-2 | 1 |
Data from ChEMBL 36 via Core Engine