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Compound Detail

CHEMBL2441561

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O=C(/C=C/CN1CCOCC1)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2441561
Phase Preclinical
Structure Type MOL
InChI Key JWMBDFBXVNJSMO-OWOJBTEDSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

483.9
MW (Da)
3.78
ALogP
7
HBA
1
HBD
79.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23ClFN5O3
MW 483.93
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.71

Activity Summary

IC50 8 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.15 7.495 7.0 2
NCI-H1975
CHEMBL614348
 IC50 6.3 6.3 500.0 1
Unchecked
CHEMBL612545
 IC50 6.05 6.05 890.0 1
NCI-N87
CHEMBL614197
 IC50 6.01 6.01 970.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.0 6.0 996.0 1
A-431
CHEMBL614069
 IC50 5.84 5.84 1440.0 1
BT-474
CHEMBL614529
 IC50 5.81 5.81 1560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 7.0 nM 8.15 Inhibition of EGFR (unknown origin) using FAM-labeled peptide substrate preincub... 27524310
Epidermal growth factor receptor IC50 = 146.0 nM 6.84 Inhibition of EGFR phosphorylation in EGF-stimulated human KB cells preincubated... 27524310
NCI-H1975 IC50 = 500.0 nM 6.3 Cytotoxicity against human NCI-H1975 cells harboring EGFR L858R/T790M double mut... 27524310
Unchecked IC50 = 890.0 nM 6.05 Cytotoxicity against human Calu cells overexpressing HER2 assessed as growth inh... 27524310
NCI-N87 IC50 = 970.0 nM 6.01 Cytotoxicity against human NCI-N87 cells overexpressing HER2 assessed as growth ... 27524310
Receptor tyrosine-protein kinase erbB-2 IC50 = 996.0 nM 6.0 Inhibition of HER2 (unknown origin) using FAM-labeled peptide substrate preincub... 27524310
A-431 IC50 = 1440.0 nM 5.84 Cytotoxicity against human A431 cells overexpressing EGFR assessed as growth inh... 27524310
BT-474 IC50 = 1560.0 nM 5.81 Cytotoxicity against human BT474 cells overexpressing HER2 assessed as growth in... 27524310

Literature References

PubMed DOI Target Context # Activities
24900594 10.1021/ml4002437 Epidermal growth factor receptor 2
27524310 10.1016/j.bmcl.2016.08.007 Epidermal growth factor receptor 2
27524310 10.1016/j.bmcl.2016.08.007 NCI-H1975 1
27524310 10.1016/j.bmcl.2016.08.007 NCI-N87 1
27524310 10.1016/j.bmcl.2016.08.007 A-431 1
27524310 10.1016/j.bmcl.2016.08.007 BT-474 1
27524310 10.1016/j.bmcl.2016.08.007 Unchecked 1
27524310 10.1016/j.bmcl.2016.08.007 Receptor tyrosine-protein kinase erbB-2 1

Data from ChEMBL 36 via Core Engine