Compound Detail
CHEMBL4097594
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C=CC(=O)Nc1cc(Nc2n[nH]c3ccc(-c4ccc(F)cc4)cc23)c(OC)cc1N(C)CCN(C)C
Basic Information
| ChEMBL ID | CHEMBL4097594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOFPXKOUVACVHI-UHFFFAOYSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
5.24
ALogP
6
HBA
3
HBD
85.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.0
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.7 | 8.435 | 2.0 | 2 |
| Epidermal growth factor receptor CHEMBL203 | EC50 | 7.0 | 6.295 | 100.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human N-terminal GST-tagged EGFR L858R mutant cytoplasmic domain (... | 28225269 |
| Epidermal growth factor receptor | IC50 | = | 6.8 | nM | 8.17 | Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669... | 28225269 |
| Epidermal growth factor receptor | EC50 | = | 100.0 | nM | 7.0 | Inhibition of EGF-induced EGFR L858R/T790M double mutant phosphorylation in huma... | 28225269 |
| Epidermal growth factor receptor | EC50 | = | 459.0 | nM | 6.34 | Inhibition of EGFR delE746_A750 mutant in human HCC827 cells assessed as reducti... | 28225269 |
| Epidermal growth factor receptor | EC50 | = | 694.0 | nM | 6.16 | Inhibition of EGFR L858R/T790M double mutant in human NCI-H1975 cells assessed a... | 28225269 |
| Epidermal growth factor receptor | EC50 | = | 2070.0 | nM | 5.68 | Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell v... | 28225269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28225269 | 10.1021/acs.jmedchem.6b01626 | Epidermal growth factor receptor | 13 |
| 28225269 | 10.1021/acs.jmedchem.6b01626 | Unchecked | 2 |
| 28225269 | 10.1021/acs.jmedchem.6b01626 | Liver | 2 |
| 28225269 | 10.1021/acs.jmedchem.6b01626 | Plasma | 2 |
Data from ChEMBL 36 via Core Engine