Compound Detail
CHEMBL3219126
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C=CC(=O)Nc1cccc(N2C(=O)C3CCCN3C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
Basic Information
| ChEMBL ID | CHEMBL3219126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKLLOBGCMPASPJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
582.7
MW (Da)
3.39
ALogP
9
HBA
2
HBD
123.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.79 | 4.79 | 16150.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 4.5 | 4.5 | 31450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 6900.0 | nM | 5.16 | Cytotoxicity against human HCC827 cells expressing EGFR kinase E746 to A750 dele... | - |
| ADMET | IC50 | = | 16150.0 | nM | 4.79 | Cytotoxicity against human HL7702 cells expressing wild type EGFR after 72 hrs b... | - |
| NCI-H1975 | IC50 | = | 31450.0 | nM | 4.5 | Cytotoxicity against human NCI-H1975 cells expressing EGFR kinase L858R/T790M do... | - |
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