Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4454948

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2cccc(F)c2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454948
Phase Preclinical
Structure Type MOL
InChI Key IWDPHKMXZATXEI-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

548.0
MW (Da)
5.65
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

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H20ClF2N7O2
MW 547.95
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -2.10

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 8.4 7.785 4.0 2
SK-BR-3
CHEMBL613834
 IC50 6.94 6.94 115.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.68 6.68 209.0 1
NCI-H1975
CHEMBL614348
 IC50 6.3 6.3 505.0 1
A549
CHEMBL392
 IC50 5.26 5.26 5501.0 1
HepG2
CHEMBL395
 IC50 4.54 4.54 29000.0 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 = 4.0 nM 8.4 Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (696 to... 30554954
Epidermal growth factor receptor IC50 = 68.0 nM 7.17 Inhibition of human N-terminal GST-tagged EGFR kinase domain (696 to end residue... 30554954
SK-BR-3 IC50 = 115.0 nM 6.94 Antiproliferative activity against HER2-dependant human SKBR3 cells after 72 hrs... 30554954
Receptor tyrosine-protein kinase erbB-2 IC50 = 209.0 nM 6.68 Inhibition of human C-terminal His6-tagged ERBB2 (676 to end residues) expressed... 30554954
NCI-H1975 IC50 = 505.0 nM 6.3 Antiproliferative activity against human NCI-H1975 cells harboring EGFR T790M/L8... 30554954
A549 IC50 = 5501.0 nM 5.26 Antiproliferative activity against human A549 cells harboring wild-type EGFR aft... 30554954
HepG2 IC50 = 29000.0 nM 4.54 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 3
30554954 10.1016/j.bmcl.2018.12.020 Unchecked 2
30554954 10.1016/j.bmcl.2018.12.020 PC-9 2
30554954 10.1016/j.bmcl.2018.12.020 SK-BR-3 2
30554954 10.1016/j.bmcl.2018.12.020 Cytochrome P450 2C8 1
30554954 10.1016/j.bmcl.2018.12.020 HepG2 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 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 NCI-H1975 1
30554954 10.1016/j.bmcl.2018.12.020 Receptor tyrosine-protein kinase erbB-2 1

Data from ChEMBL 36 via Core Engine