Compound Detail
CHEMBL4294264
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COc1cc2ncnc(Nc3ccc(-c4cc(-c5ccc(Br)cc5)c(C#N)c(=N)[nH]4)cc3)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL4294264 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVOPMIJWESGYMJ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
553.4
MW (Da)
6.17
ALogP
7
HBA
3
HBD
119.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 5.99 | 5.99 | 1036.0 | 2 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.71 | 5.71 | 1935.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 1036.0 | nM | 5.99 | Inhibition of HER2 (unknown origin) | 28754471 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 1036.0 | nM | 5.99 | Inhibition of HER2 (unknown origin) | 35311289 |
| Epidermal growth factor receptor | IC50 | = | 1935.0 | nM | 5.71 | Inhibition of EGFR (unknown origin) | 28754471 |
| Epidermal growth factor receptor | IC50 | = | 1935.0 | nM | 5.71 | Inhibition of EGFR (unknown origin) | 35311289 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28754471 | 10.1016/j.ejmech.2017.07.023 | Epidermal growth factor receptor | 1 |
| 28754471 | 10.1016/j.ejmech.2017.07.023 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 35311289 | 10.1021/acs.jmedchem.1c01714 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 35311289 | 10.1021/acs.jmedchem.1c01714 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine