Compound Detail
CHEMBL3132872
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Basic Information
| ChEMBL ID | CHEMBL3132872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEHHIXKPXNXLJR-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
387.2
MW (Da)
4.40
ALogP
4
HBA
2
HBD
66.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.44 | 6.56 | 36.0 | 2 |
| NCI-H1975 CHEMBL614348 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 36.0 | nM | 7.44 | Inhibition of EGFR L858R/T790M mutant in human NCI-H1975 cells assessed as inhib... | - |
| NCI-H1975 | IC50 | = | 280.0 | nM | 6.55 | Cytotoxicity against gefitinib-resistant human NCI-H1975 cells expressing EGFR L... | - |
| NON-PROTEIN TARGET | IC50 | = | 510.0 | nM | 6.29 | Cytotoxicity against human SKBR3 cells expressing wild type EGFR assessed as gro... | - |
| Epidermal growth factor receptor | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C3MD00118K | Epidermal growth factor receptor | 2 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | Unchecked | 2 |
| - | 10.1039/C3MD00118K | NCI-H1975 | 1 |
| - | 10.1039/C3MD00118K | NON-PROTEIN TARGET | 1 |
| 28291344 | 10.1021/acs.jmedchem.6b01774 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine