Compound Detail
CHEMBL3604943
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C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL3604943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAHPALMHNPFXGR-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
4.26
ALogP
8
HBA
2
HBD
87.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Ki 2 meas. best 8.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.0 | 8.85 | 1.0 | 2 |
| Epidermal growth factor receptor CHEMBL203 | Ki | 8.84 | 8.82 | 1.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 1.0 | nM | 9.0 | Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells pre-incu... | 26275028 |
| Epidermal growth factor receptor | Ki | = | 1.46 | nM | 8.84 | Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells by... | 26275028 |
| Epidermal growth factor receptor | Ki | = | 1.58 | nM | 8.8 | Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells by enzym... | 26275028 |
| Epidermal growth factor receptor | IC50 | = | 2.0 | nM | 8.7 | Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubat... | 26275028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26275028 | 10.1021/acs.jmedchem.5b01082 | Epidermal growth factor receptor | 9 |
| 26275028 | 10.1021/acs.jmedchem.5b01082 | NCI-H661 | 1 |
| 26275028 | 10.1021/acs.jmedchem.5b01082 | NON-PROTEIN TARGET | 1 |
| 26275028 | 10.1021/acs.jmedchem.5b01082 | NCI-H1975 | 1 |
Data from ChEMBL 36 via Core Engine