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Compound Detail

CHEMBL404881

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COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404881
Phase Preclinical
Structure Type MOL
InChI Key NDECJXFIPXCRJU-UHFFFAOYSA-N
4
Targets
16
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

491.5
MW (Da)
5.24
ALogP
6
HBA
2
HBD
81.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22FN3O4S
MW 491.54
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.39

Activity Summary

IC50 13 meas. best 8.06
Ki 3 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 Ki 9.0 8.7 1.0 2
A-431
CHEMBL614069
 IC50 8.06 8.06 8.7 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.5 7.5 32.0 3
Unchecked
CHEMBL612545
 IC50 7.5 7.5 32.0 1
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 7.1 7.055 80.0 8
Vascular endothelial growth factor receptor 2
CHEMBL279
 Ki 6.99 6.99 103.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor Ki = 1.0 nM 9.0 Inhibition of human activated c-Met by PK/LDH coupled kinetic assay 17964000
Hepatocyte growth factor receptor Ki = 4.0 nM 8.4 Inhibition of recombinant c-met-mediated gastrin phosphorylation by HTRF assay 22320343
A-431 IC50 = 8.7 nM 8.06 Cytotoxicity against human A431 cells 18763753
Vascular endothelial growth factor receptor 2 IC50 = 32.0 nM 7.5 Inhibition of GST tagged VEGFR2 expressed in Sf9 cells 18434145
Vascular endothelial growth factor receptor 2 IC50 = 32.0 nM 7.5 Inhibition of VEGFR2 19211249
Unchecked IC50 = 32.0 nM 7.5 Inhibition of GST-tagged VEGFR expressed in Sf9 cells 19854051
Vascular endothelial growth factor receptor 2 IC50 = 32.0 nM 7.5 Inhibition of VEGFR2 (unknown origin) 23644189
Hepatocyte growth factor receptor IC50 = 80.0 nM 7.1 Inhibition of c-Met 19211249
Hepatocyte growth factor receptor IC50 = 80.0 nM 7.1 Inhibition of GST-tagged c-Met expressed in Sf9 cells 19854051
Hepatocyte growth factor receptor IC50 = 80.0 nM 7.1 Inhibition of human c-MET 21641696
Hepatocyte growth factor receptor IC50 = 80.0 nM 7.1 Inhibition of c-Met (unknown origin) 23644189
Hepatocyte growth factor receptor IC50 = 80.0 nM 7.1 Inhibition of c-Met (unknown origin) using poly Glu:Tyr (4:1) as substrate after... 24792774
Hepatocyte growth factor receptor IC50 = 80.0 nM 7.1 Inhibition of c-Met (unknown origin) 27524312
Vascular endothelial growth factor receptor 2 Ki = 103.0 nM 6.99 Inhibition of VEGFR2 22320343
Hepatocyte growth factor receptor IC50 = 121.0 nM 6.92 Inhibition of GST tagged c-Met expressed in Sf9 cells 18434145
Hepatocyte growth factor receptor IC50 = 121.0 nM 6.92 Inhibition of c-Met phosphorylation 21665484

Literature References

PubMed DOI Target Context # Activities
21665484 10.1016/j.bmc.2011.05.038 Hepatocyte growth factor receptor 1
27524312 10.1016/j.bmcl.2016.07.077 Hepatocyte growth factor receptor 1
24792774 10.1016/j.ejmech.2014.04.056 Hepatocyte growth factor receptor 1
23644189 10.1016/j.ejmech.2013.04.001 Hepatocyte growth factor receptor 1
23644189 10.1016/j.ejmech.2013.04.001 Vascular endothelial growth factor receptor 2 1
22320343 10.1021/jm201330u Vascular endothelial growth factor receptor 2 1
22320343 10.1021/jm201330u Hepatocyte growth factor receptor 1
21641696 10.1016/j.ejmech.2011.05.031 Hepatocyte growth factor receptor 1
21665484 10.1016/j.bmc.2011.05.038 NON-PROTEIN TARGET 1
18434145 10.1016/j.bmcl.2008.04.009 Hepatocyte growth factor receptor 1
19854051 10.1016/j.bmcl.2009.10.040 Hepatocyte growth factor receptor 1
19854051 10.1016/j.bmcl.2009.10.040 Unchecked 1
18763753 10.1021/jm8006189 A-431 1
19211249 10.1016/j.bmcl.2009.01.068 Vascular endothelial growth factor receptor 2 1
19211249 10.1016/j.bmcl.2009.01.068 Hepatocyte growth factor receptor 1
17964000 10.1016/j.ejmech.2007.08.011 Hepatocyte growth factor receptor 1
18434145 10.1016/j.bmcl.2008.04.009 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine