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Compound Detail

CHEMBL4460706

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C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2ccc(Cl)cc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4460706
Phase Preclinical
Structure Type MOL
InChI Key HPDMZZRKXWZKHV-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

564.4
MW (Da)
6.16
ALogP
8
HBA
2
HBD
106.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H20Cl2FN7O2
MW 564.41
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.94

Activity Summary

IC50 8 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-9
CHEMBL614102
 IC50 9.05 9.05 0.9 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.92 7.565 12.0 2
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.65 6.65 225.0 1
SK-BR-3
CHEMBL613834
 IC50 6.58 6.58 266.0 1
NCI-H1975
CHEMBL614348
 IC50 6.52 6.52 304.0 1
A549
CHEMBL392
 IC50 5.69 5.69 2039.0 1
HepG2
CHEMBL395
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-9 IC50 = 0.9 nM 9.05 Antiproliferative activity against human PC9 cells harboring EGFR exon-19 del mu... 30554954
Epidermal growth factor receptor IC50 = 12.0 nM 7.92 Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (696 to... 30554954
Epidermal growth factor receptor IC50 = 62.0 nM 7.21 Inhibition of human N-terminal GST-tagged EGFR kinase domain (696 to end residue... 30554954
Receptor tyrosine-protein kinase erbB-2 IC50 = 225.0 nM 6.65 Inhibition of human C-terminal His6-tagged ERBB2 (676 to end residues) expressed... 30554954
SK-BR-3 IC50 = 266.0 nM 6.58 Antiproliferative activity against HER2-dependant human SKBR3 cells after 72 hrs... 30554954
NCI-H1975 IC50 = 304.0 nM 6.52 Antiproliferative activity against human NCI-H1975 cells harboring EGFR T790M/L8... 30554954
A549 IC50 = 2039.0 nM 5.69 Antiproliferative activity against human A549 cells harboring wild-type EGFR aft... 30554954
HepG2 IC50 = 60000.0 nM 4.22 Cytotoxicity against human HepG2 cells after 24 hrs by LDH release assay 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 HepG2 1
30554954 10.1016/j.bmcl.2018.12.020 Receptor tyrosine-protein kinase erbB-2 1
30554954 10.1016/j.bmcl.2018.12.020 Voltage-gated inwardly rectifying potassium channel KCNH2 1
30554954 10.1016/j.bmcl.2018.12.020 Cytochrome P450 3A4 1
30554954 10.1016/j.bmcl.2018.12.020 Cytochrome P450 2E1 1
30554954 10.1016/j.bmcl.2018.12.020 Cytochrome P450 2D6 1
30554954 10.1016/j.bmcl.2018.12.020 Cytochrome P450 2C19 1
30554954 10.1016/j.bmcl.2018.12.020 Cytochrome P450 2C9 1
30554954 10.1016/j.bmcl.2018.12.020 Cytochrome P450 2C8 1
30554954 10.1016/j.bmcl.2018.12.020 Cytochrome P450 2B6 1
30554954 10.1016/j.bmcl.2018.12.020 Cytochrome P450 2A6 1
30554954 10.1016/j.bmcl.2018.12.020 Cytochrome P450 1A2 1
30554954 10.1016/j.bmcl.2018.12.020 A549 1
30554954 10.1016/j.bmcl.2018.12.020 PC-9 1
30554954 10.1016/j.bmcl.2018.12.020 NCI-H1975 1

Data from ChEMBL 36 via Core Engine