Compound Detail
CHEMBL4206501
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C=CC(=O)Nc1cc(Nc2ccnc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
Basic Information
| ChEMBL ID | CHEMBL4206501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVNDWJSTWPXVCD-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
4.51
ALogP
8
HBA
2
HBD
87.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.89 | 7.445 | 13.0 | 4 |
| Receptor tyrosine-protein kinase erbB-3 CHEMBL5838 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 13.0 | nM | 7.89 | Inhibition of EGFR T790M/exon 19 deletion mutant phosphorylation in human PC9-DR... | 28287730 |
| Epidermal growth factor receptor | IC50 | = | 15.0 | nM | 7.82 | Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cell... | 28287730 |
| Receptor tyrosine-protein kinase erbB-3 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells preincubate... | 28287730 |
| Epidermal growth factor receptor | IC50 | = | 56.0 | nM | 7.25 | Inhibition of EGFR exon 19 deletion mutant phosphorylation in human PC9 cells pr... | 28287730 |
| Epidermal growth factor receptor | IC50 | = | 152.0 | nM | 6.82 | Inhibition of EGF-stimulated wild-type EGFR phosphorylation in human A549 cells ... | 28287730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28287730 | 10.1021/acs.jmedchem.6b01894 | Epidermal growth factor receptor | 4 |
| 28287730 | 10.1021/acs.jmedchem.6b01894 | Receptor tyrosine-protein kinase erbB-3 | 1 |
| 28287730 | 10.1021/acs.jmedchem.6b01894 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine