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Compound Detail

CHEMBL3417489

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O=c1ccc(-n2ccc3ccc(F)cc32)nn1CCOc1ccnc2cc(OCCCN3CCOCC3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3417489
Phase Preclinical
Structure Type MOL
InChI Key AVMUXOWCRXLJPW-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

543.6
MW (Da)
4.05
ALogP
9
HBA
0
HBD
83.6
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H30FN5O4
MW 543.60
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.66

Activity Summary

IC50 6 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 9.08 8.73 0.8 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.76 5.3433 17.2 3
EBC-1
CHEMBL4296411
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 0.84 nM 9.08 Inhibition of recombinant human His-tagged c-Met cytoplasmic domain (956 to 1390... 28835797
Hepatocyte growth factor receptor IC50 = 4.2 nM 8.38 Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 substra... 25827399
NON-PROTEIN TARGET IC50 = 17.2 nM 7.76 Inhibition of cell proliferation of human EBC1 cells after 72 hrs by SRB assay 25827399
EBC-1 IC50 = 60.0 nM 7.22 Antiproliferative activity against human EBC1 cells after 72 hrs by SRB assay 28835797
NON-PROTEIN TARGET IC50 = 60700.0 nM 4.22 Inhibition of cell proliferation of human MKN45 cells after 72 hrs by SRB assay 25827399
NON-PROTEIN TARGET IC50 = 88100.0 nM 4.05 Inhibition of cell proliferation of human SNU5 cells after 72 hrs by SRB assay 25827399

Literature References

PubMed DOI Target Context # Activities
25827399 10.1016/j.ejmech.2015.03.041 NON-PROTEIN TARGET 5
25827399 10.1016/j.ejmech.2015.03.041 Hepatocyte growth factor receptor 5
25827399 10.1016/j.ejmech.2015.03.041 NCI-H460 4
25827399 10.1016/j.ejmech.2015.03.041 NCI-H358 4
25827399 10.1016/j.ejmech.2015.03.041 A549 4
25827399 10.1016/j.ejmech.2015.03.041 Unchecked 3
25827399 10.1016/j.ejmech.2015.03.041 SNU-16 3
25827399 10.1016/j.ejmech.2015.03.041 MKN-45 3
25827399 10.1016/j.ejmech.2015.03.041 SNU-5 3
25827399 10.1016/j.ejmech.2015.03.041 Epidermal growth factor receptor 2
25827399 10.1016/j.ejmech.2015.03.041 Platelet-derived growth factor receptor beta 1
25827399 10.1016/j.ejmech.2015.03.041 Vascular endothelial growth factor receptor 1 1
25827399 10.1016/j.ejmech.2015.03.041 Receptor tyrosine-protein kinase erbB-4 1
28835797 10.1021/acsmedchemlett.7b00172 HCT-116 1
25827399 10.1016/j.ejmech.2015.03.041 Fibroblast growth factor receptor 1 1
25827399 10.1016/j.ejmech.2015.03.041 ALK tyrosine kinase receptor 1
25827399 10.1016/j.ejmech.2015.03.041 Insulin-like growth factor 1 receptor 1
25827399 10.1016/j.ejmech.2015.03.041 Tyrosine-protein kinase receptor UFO 1
25827399 10.1016/j.ejmech.2015.03.041 Tyrosine-protein kinase receptor TYRO3 1
25827399 10.1016/j.ejmech.2015.03.041 Macrophage-stimulating protein receptor 1

Data from ChEMBL 36 via Core Engine