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Compound Detail

CHEMBL3339360

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COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4ccc(C(F)(F)F)cc4)cc3F)ccnc2cc1OCCCN1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3339360
Phase Preclinical
Structure Type MOL
InChI Key DQVUCDBOFDTXMU-LALXJTNGSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

624.6
MW (Da)
6.75
ALogP
7
HBA
1
HBD
85.3
PSA (Ų)
0.08
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H32F4N4O4
MW 624.64
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -1.45

Activity Summary

IC50 11 meas. best 8.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 8.73 8.73 1.9 1
Macrophage-stimulating protein receptor
CHEMBL2689
 IC50 7.54 7.54 28.6 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.51 6.8267 31.0 3
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 7.35 7.35 45.0 1
A549
CHEMBL392
 IC50 7.1 7.1 80.0 1
HT-29
CHEMBL384
 IC50 6.82 6.82 150.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.41 6.41 390.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.25 6.25 560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 1.86 nM 8.73 Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate by HTRF... 25282672
Macrophage-stimulating protein receptor IC50 = 28.6 nM 7.54 Inhibition of RON (unknown origin) 25282672
NON-PROTEIN TARGET IC50 = 31.0 nM 7.51 Antiproliferative activity against human H460 cells assessed as inhibition of ce... 25282672
Mast/stem cell growth factor receptor Kit IC50 = 45.0 nM 7.35 Inhibition of c-KIT (unknown origin) 25282672
A549 IC50 = 80.0 nM 7.1 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 25282672
HT-29 IC50 = 150.0 nM 6.82 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 25282672
NON-PROTEIN TARGET IC50 = 290.0 nM 6.54 Antiproliferative activity against human U87MG cells assessed as inhibition of c... 25282672
NON-PROTEIN TARGET IC50 = 370.0 nM 6.43 Antiproliferative activity against human MKN45 cells assessed as inhibition of c... 25282672
Receptor-type tyrosine-protein kinase FLT3 IC50 = 390.0 nM 6.41 Inhibition of FLT3 (unknown origin) 25282672
Receptor-type tyrosine-protein kinase FLT3 IC50 = 390.0 nM 6.41 Inhibition of FLT3 (unknown origin) 31466809
Vascular endothelial growth factor receptor 2 IC50 = 560.0 nM 6.25 Inhibition of KDR (unknown origin) 25282672

Literature References

PubMed DOI Target Context # Activities
25282672 10.1016/j.ejmech.2014.09.095 NON-PROTEIN TARGET 3
25282672 10.1016/j.ejmech.2014.09.095 Unchecked 2
25282672 10.1016/j.ejmech.2014.09.095 HT-29 1
25282672 10.1016/j.ejmech.2014.09.095 A549 1
25282672 10.1016/j.ejmech.2014.09.095 Hepatocyte growth factor receptor 1
25282672 10.1016/j.ejmech.2014.09.095 Macrophage-stimulating protein receptor 1
25282672 10.1016/j.ejmech.2014.09.095 Mast/stem cell growth factor receptor Kit 1
25282672 10.1016/j.ejmech.2014.09.095 Receptor-type tyrosine-protein kinase FLT3 1
25282672 10.1016/j.ejmech.2014.09.095 Vascular endothelial growth factor receptor 2 1
25282672 10.1016/j.ejmech.2014.09.095 Epidermal growth factor receptor 1
31466809 10.1016/j.bmcl.2019.126630 Receptor-type tyrosine-protein kinase FLT3 1

Data from ChEMBL 36 via Core Engine