Compound Detail
CHEMBL204085
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Basic Information
| ChEMBL ID | CHEMBL204085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OETCDAITXCDXIB-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
453.9
MW (Da)
3.83
ALogP
6
HBA
2
HBD
79.4
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 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.77 | 8.345 | 1.7 | 2 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.64 | 8.38 | 2.3 | 2 |
| Receptor tyrosine-protein kinase erbB-4 CHEMBL3009 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 1.7 | nM | 8.77 | Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA | 16480284 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 2.3 | nM | 8.64 | Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA | 16480284 |
| Receptor tyrosine-protein kinase erbB-4 | IC50 | = | 4.3 | nM | 8.37 | Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA | 16480284 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 7.6 | nM | 8.12 | Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells | 16480284 |
| Epidermal growth factor receptor | IC50 | = | 12.0 | nM | 7.92 | Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 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