Compound Detail
CHEMBL3901943
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C=CC(=O)N1CCCCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1
Basic Information
| ChEMBL ID | CHEMBL3901943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCSCITPXZCYWJL-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
5.36
ALogP
4
HBA
1
HBD
67.2
PSA (Ų)
0.52
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.21 | 6.695 | 6.1 | 4 |
| Unchecked CHEMBL612545 | IC50 | 7.8 | 7.8 | 15.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 6.1 | nM | 8.21 | Inhibition of EGFR L858R/T790M mutant phosphorylation in human patient derived H... | 27433829 |
| Unchecked | IC50 | = | 15.9 | nM | 7.8 | Inhibition of EGFR E746 to A750 deletion mutant phosphorylation in human patient... | 27433829 |
| Epidermal growth factor receptor | IC50 | = | 74.9 | nM | 7.13 | Inhibition of EGFR L858R mutant phosphorylation in human patient derived H3255 c... | 27433829 |
| Epidermal growth factor receptor | IC50 | = | 830.0 | nM | 6.08 | Inhibition of N-terminal 6x-HIS-tagged human recombinant EGFR (696 to 1022 resid... | 27433829 |
| Epidermal growth factor receptor | IC50 | = | 4330.0 | nM | 5.36 | Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for ... | 27433829 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27433829 | 10.1021/acs.jmedchem.5b01985 | Epidermal growth factor receptor | 5 |
| 27433829 | 10.1021/acs.jmedchem.5b01985 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine