Compound Detail
CHEMBL4757531
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N#Cc1cccc(Oc2ccc(Nc3ncnc4cc(OCCCN5CCOCC5)c(NC(=O)c5cc([N+](=O)[O-])ccc5F)cc34)cc2Cl)c1
Basic Information
| ChEMBL ID | CHEMBL4757531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NESHQVCFRMHBDE-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
698.1
MW (Da)
7.09
ALogP
11
HBA
2
HBD
164.8
PSA (Ų)
0.08
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.77 | 6.5533 | 169.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 169.0 | nM | 6.77 | Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues... | 29523467 |
| Epidermal growth factor receptor | IC50 | = | 268.0 | nM | 6.57 | Inhibition of recombinant human N-terminal GST tagged EGFR d746-750 mutant (669 ... | 29523467 |
| Epidermal growth factor receptor | IC50 | = | 475.0 | nM | 6.32 | Inhibition of recombinant human N-terminal GST tagged EGFR L858R mutant (669 to ... | 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