Compound Detail
CHEMBL4745521
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CN(C)CCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)c1cc([N+](=O)[O-])ccc1F
Basic Information
| ChEMBL ID | CHEMBL4745521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBYGMGGIWSKGHB-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
557.0
MW (Da)
5.80
ALogP
8
HBA
2
HBD
122.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.51 | 8.3233 | 3.1 | 3 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.97 | 5.97 | 1072.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 3.1 | nM | 8.51 | Inhibition of recombinant human N-terminal GST tagged EGFR d746-750 mutant (669 ... | 29523467 |
| Epidermal growth factor receptor | IC50 | = | 3.8 | nM | 8.42 | Inhibition of recombinant human N-terminal GST tagged EGFR L858R mutant (669 to ... | 29523467 |
| Epidermal growth factor receptor | IC50 | = | 9.2 | nM | 8.04 | Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues... | 29523467 |
| NCI-H1975 | IC50 | = | 1072.0 | nM | 5.97 | Antiproliferative activity against human NCI-H1975 cells assessed as reduction i... | 29523467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29523467 | 10.1016/j.bmc.2018.02.022 | Epidermal growth factor receptor | 3 |
| 29523467 | 10.1016/j.bmc.2018.02.022 | NCI-H1975 | 1 |
Data from ChEMBL 36 via Core Engine