Compound Detail
CHEMBL4090582
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CN(C)C/C=C/C(=O)NCc1cccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL4090582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYUWWIBJDNHBIU-KPKJPENVSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
570.7
MW (Da)
6.83
ALogP
4
HBA
3
HBD
89.7
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.21 | 7.3025 | 6.2 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 6.2 | nM | 8.21 | Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues... | 28482151 |
| Epidermal growth factor receptor | IC50 | = | 7.41 | nM | 8.13 | Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain ... | 28482151 |
| Epidermal growth factor receptor | IC50 | = | 364.0 | nM | 6.44 | Inhibition of recombinant human N-terminally GST-tagged EGFR L858R/T790M/C797S t... | 28482151 |
| Epidermal growth factor receptor | IC50 | = | 368.0 | nM | 6.43 | 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 | 4 |
Data from ChEMBL 36 via Core Engine