Compound Detail
CHEMBL4098500
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C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4ccc(N(C)C)cc4)ccc23)c(OC)cc1N(C)CCN(C)C
Basic Information
| ChEMBL ID | CHEMBL4098500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGTKMBSZFMJTQF-UHFFFAOYSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
5.17
ALogP
7
HBA
3
HBD
88.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.98
IC50 3 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.14 | 6.8833 | 72.0 | 3 |
| Epidermal growth factor receptor CHEMBL203 | EC50 | 5.98 | 5.81 | 1050.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 72.0 | nM | 7.14 | Inhibition of human N-terminal GST-tagged EGFR L858R/T790M double mutant cytopla... | 28225269 |
| Epidermal growth factor receptor | IC50 | = | 80.0 | nM | 7.1 | Inhibition of human N-terminal GST-tagged EGFR L858R mutant cytoplasmic domain (... | 28225269 |
| Epidermal growth factor receptor | IC50 | = | 387.0 | nM | 6.41 | Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669... | 28225269 |
| Epidermal growth factor receptor | EC50 | = | 1050.0 | nM | 5.98 | Inhibition of EGFR L858R/T790M double mutant in human NCI-H1975 cells assessed a... | 28225269 |
| Epidermal growth factor receptor | EC50 | = | 1411.0 | nM | 5.85 | Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell v... | 28225269 |
| Epidermal growth factor receptor | EC50 | = | 2522.0 | nM | 5.6 | Inhibition of EGFR delE746_A750 mutant in human HCC827 cells assessed as reducti... | 28225269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28225269 | 10.1021/acs.jmedchem.6b01626 | Epidermal growth factor receptor | 6 |
Data from ChEMBL 36 via Core Engine