Compound Detail
CHEMBL4077917
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CCC(=O)Nc1cccc(-c2cc3c(-c4[nH]c(-c5ccccc5)nc4-c4ccc(F)cc4)ccnc3[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL4077917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAUYTHXFBQZUPI-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
7.44
ALogP
3
HBA
3
HBD
86.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.73 | 7.1033 | 18.7 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 18.7 | nM | 7.73 | Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain ... | 28482151 |
| Epidermal growth factor receptor | IC50 | = | 27.2 | nM | 7.57 | Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues... | 28482151 |
| Epidermal growth factor receptor | IC50 | = | 987.0 | nM | 6.01 | Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant cytopl... | 28482151 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28482151 | 10.1021/acs.jmedchem.7b00178 | Epidermal growth factor receptor | 3 |
Data from ChEMBL 36 via Core Engine