Compound Detail
CHEMBL4741678
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O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cccc(F)c1F
Basic Information
| ChEMBL ID | CHEMBL4741678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNZUNQUVWFQHOF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
572.0
MW (Da)
5.80
ALogP
7
HBA
2
HBD
88.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 29.0 | nM | 7.54 | Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues... | 29523467 |
| A-431 | IC50 | = | 220.0 | nM | 6.66 | Antiproliferative activity against human A431 cells assessed as reduction in cel... | 29523467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29523467 | 10.1016/j.bmc.2018.02.022 | A-431 | 1 |
| 29523467 | 10.1016/j.bmc.2018.02.022 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine