Compound Detail
CHEMBL4563683
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C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2ccc(C)cc2)nn1
Basic Information
| ChEMBL ID | CHEMBL4563683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFWYYXKXLMISDO-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
544.0
MW (Da)
5.82
ALogP
8
HBA
2
HBD
106.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-9 CHEMBL614102 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.82 | 7.4 | 15.0 | 2 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.8 | 6.8 | 158.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 6.67 | 6.67 | 216.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 6.38 | 6.38 | 417.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.13 | 6.13 | 737.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-9 | IC50 | = | 1.3 | nM | 8.89 | Antiproliferative activity against human PC9 cells harboring EGFR exon-19 del mu... | 30554954 |
| Epidermal growth factor receptor | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (696 to... | 30554954 |
| Epidermal growth factor receptor | IC50 | = | 105.0 | nM | 6.98 | Inhibition of human N-terminal GST-tagged EGFR kinase domain (696 to end residue... | 30554954 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 158.0 | nM | 6.8 | Inhibition of human C-terminal His6-tagged ERBB2 (676 to end residues) expressed... | 30554954 |
| SK-BR-3 | IC50 | = | 216.0 | nM | 6.67 | Antiproliferative activity against HER2-dependant human SKBR3 cells after 72 hrs... | 30554954 |
| NCI-H1975 | IC50 | = | 417.0 | nM | 6.38 | Antiproliferative activity against human NCI-H1975 cells harboring EGFR T790M/L8... | 30554954 |
| A549 | IC50 | = | 737.0 | nM | 6.13 | Antiproliferative activity against human A549 cells harboring wild-type EGFR aft... | 30554954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30554954 | 10.1016/j.bmcl.2018.12.020 | Epidermal growth factor receptor | 2 |
| 30554954 | 10.1016/j.bmcl.2018.12.020 | SK-BR-3 | 2 |
| 30554954 | 10.1016/j.bmcl.2018.12.020 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 30554954 | 10.1016/j.bmcl.2018.12.020 | NCI-H1975 | 1 |
| 30554954 | 10.1016/j.bmcl.2018.12.020 | PC-9 | 1 |
| 30554954 | 10.1016/j.bmcl.2018.12.020 | A549 | 1 |
Data from ChEMBL 36 via Core Engine