Compound Detail
CHEMBL437890
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Basic Information
| ChEMBL ID | CHEMBL437890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXBVPDIMCOILPS-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
512.4
MW (Da)
3.25
ALogP
7
HBA
2
HBD
86.3
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 9.3 | 8.88 | 0.5 | 2 |
| Receptor tyrosine-protein kinase erbB-4 CHEMBL3009 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.96 | 8.765 | 1.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA | 16480284 |
| Receptor tyrosine-protein kinase erbB-4 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA | 16480284 |
| Epidermal growth factor receptor | IC50 | = | 1.1 | nM | 8.96 | Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA | 16480284 |
| Epidermal growth factor receptor | IC50 | = | 2.7 | nM | 8.57 | Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells | 16480284 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 3.5 | nM | 8.46 | Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells | 16480284 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16480284 | 10.1021/jm050936o | Epidermal growth factor receptor | 2 |
| 16480284 | 10.1021/jm050936o | Receptor tyrosine-protein kinase erbB-2 | 2 |
| 16480284 | 10.1021/jm050936o | Receptor tyrosine-protein kinase erbB-4 | 1 |
Data from ChEMBL 36 via Core Engine