Compound Detail
CHEMBL3219131
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C=CC(=O)Nc1cccc(N2C(=O)C(c3ccccc3)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
Basic Information
| ChEMBL ID | CHEMBL3219131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMYOQJPJJPXZBN-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
632.7
MW (Da)
4.60
ALogP
9
HBA
2
HBD
123.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.11 | 6.7725 | 77.1 | 4 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.42 | 5.42 | 3820.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.84 | 4.84 | 14340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 77.19 | nM | 7.11 | Inhibition of wild type EGFR kinase (unknown origin) after 1.5 hrs by FRET-based... | - |
| Epidermal growth factor receptor | IC50 | = | 77.09 | nM | 7.11 | Inhibition of EGFR kinase L861Q mutant (unknown origin) after 1.5 hrs by FRET-ba... | - |
| Epidermal growth factor receptor | IC50 | = | 173.73 | nM | 6.76 | Inhibition of EGFR kinase L858R mutant (unknown origin) after 1.5 hrs by FRET-ba... | - |
| Epidermal growth factor receptor | IC50 | = | 778.15 | nM | 6.11 | Inhibition of EGFR kinase T790M mutant (unknown origin) after 1.5 hrs by FRET-ba... | - |
| NON-PROTEIN TARGET | IC50 | = | 3820.0 | nM | 5.42 | Cytotoxicity against human HCC827 cells expressing EGFR kinase E746 to A750 dele... | - |
| NCI-H1975 | IC50 | = | 5900.0 | nM | 5.23 | Cytotoxicity against human NCI-H1975 cells expressing EGFR kinase L858R/T790M do... | - |
| ADMET | IC50 | = | 14340.0 | nM | 4.84 | Cytotoxicity against human HL7702 cells expressing wild type EGFR after 72 hrs b... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20078C | Epidermal growth factor receptor | 5 |
| - | 10.1039/C2MD20078C | NCI-H1975 | 1 |
| - | 10.1039/C2MD20078C | NON-PROTEIN TARGET | 1 |
| - | 10.1039/C2MD20078C | ADMET | 1 |
Data from ChEMBL 36 via Core Engine