Compound Detail
CHEMBL3959632
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C=CC(=O)Nc1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)c1
Basic Information
| ChEMBL ID | CHEMBL3959632 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSCDDKKRCVRBLR-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
464.4
MW (Da)
5.73
ALogP
4
HBA
2
HBD
76.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.4 | 7.0833 | 4.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.57 | 6.57 | 272.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 4.0 | nM | 8.4 | Inhibition of N-terminal 6x-HIS-tagged human recombinant EGFR (696 to 1022 resid... | 27433829 |
| Epidermal growth factor receptor | IC50 | = | 134.8 | nM | 6.87 | Inhibition of EGFR L858R/T790M mutant phosphorylation in human patient derived H... | 27433829 |
| Unchecked | IC50 | = | 272.1 | nM | 6.57 | Inhibition of EGFR E746 to A750 deletion mutant phosphorylation in human patient... | 27433829 |
| Epidermal growth factor receptor | IC50 | = | 1041.0 | nM | 5.98 | Inhibition of EGFR L858R mutant phosphorylation in human patient derived H3255 c... | 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