Compound Detail
CHEMBL203661
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Basic Information
| ChEMBL ID | CHEMBL203661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJHXVSSJRMTBMC-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
454.9
MW (Da)
3.23
ALogP
7
HBA
2
HBD
92.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 9.1 | 8.7 | 0.8 | 2 |
| Receptor tyrosine-protein kinase erbB-4 CHEMBL3009 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.89 | 8.815 | 1.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA | 16480284 |
| Receptor tyrosine-protein kinase erbB-4 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA | 16480284 |
| Epidermal growth factor receptor | IC50 | = | 1.3 | nM | 8.89 | Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA | 16480284 |
| Epidermal growth factor receptor | IC50 | = | 1.8 | nM | 8.74 | Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells | 16480284 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 5.0 | nM | 8.3 | 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