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Compound Detail

CHEMBL464211

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CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccc(F)cc6)C5=O)cc4F)c3s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL464211
Phase Preclinical
Structure Type MOL
InChI Key GTDCAFNNNVCDJN-UHFFFAOYSA-N
8
Targets
13
Activities
1
Assay Types
2
PK Parameters
16
Publications
0
Known Names

Molecular Properties

560.6
MW (Da)
6.72
ALogP
7
HBA
1
HBD
92.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H22F2N6O3S
MW 560.59
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.74

Activity Summary

IC50 13 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.0 9.0 1.0 1
HUVEC
CHEMBL613979
 IC50 8.22 8.22 6.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.15 8.15 7.0 1
MKN-45
CHEMBL614354
 IC50 8.0 8.0 10.0 1
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 7.57 7.232 27.0 5
HOS-TE85
CHEMBL614038
 IC50 7.48 7.48 33.0 1
HCT-116
CHEMBL394
 IC50 4.89 4.89 13000.0 1
MDA-MB-231
CHEMBL400
 IC50 4.7 4.7 20000.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 37.0 % Rattus norvegicus
T1/2 6.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.0 nM 9.0 Inhibition of VEGF-dependent ERK phosphorylation 19211249
HUVEC IC50 = 6.0 nM 8.22 Inhibition of VEGF-dependent proliferation in HUVEC 19211249
HUVEC IC50 = 6.0 nM 8.22 Inhibition of tubule growth in HUVEC by angiogenesis assay 19211249
Vascular endothelial growth factor receptor 2 IC50 = 7.0 nM 8.15 Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovi... 19211249
MKN-45 IC50 = 10.0 nM 8.0 Antiproliferative activity against human MKN45 cells expressing c-Met after 72 h... 19211249
Hepatocyte growth factor receptor IC50 = 27.0 nM 7.57 Inhibition of GST-fused recombinant c-Met catalytic domain expressed in baculovi... 19211249
Hepatocyte growth factor receptor IC50 = 27.0 nM 7.57 Inhibition of human c-MET 21641696
HOS-TE85 IC50 = 33.0 nM 7.48 Antiproliferative activity against human MNNG-HOS cells expressing TPR-fused Met... 19211249
Hepatocyte growth factor receptor IC50 = 50.0 nM 7.3 Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELI... 19211249
Hepatocyte growth factor receptor IC50 = 80.0 nM 7.1 Inhibition of c-Met-mediated scattering in HGF-stimulated human DU145 cells 19211249
Hepatocyte growth factor receptor IC50 = 240.0 nM 6.62 Inhibition of c-Met-mediated migration in HGF-stimulated human A549 cells by wou... 19211249
HCT-116 IC50 = 13000.0 nM 4.89 Antiproliferative activity against c-Met-independent human HCT116 cells after 72... 19211249
MDA-MB-231 IC50 = 20000.0 nM 4.7 Antiproliferative activity against c-Met-independent human MDA-MB-231 cells afte... 19211249

Literature References

PubMed DOI Target Context # Activities
19211249 10.1016/j.bmcl.2009.01.068 Hepatocyte growth factor receptor 4
19211249 10.1016/j.bmcl.2009.01.068 HUVEC 3
19211249 10.1016/j.bmcl.2009.01.068 Rattus norvegicus 2
19211249 10.1016/j.bmcl.2009.01.068 MKN-45 2
19211249 10.1016/j.bmcl.2009.01.068 Vascular endothelial growth factor receptor 2 1
19211249 10.1016/j.bmcl.2009.01.068 Unchecked 1
19211249 10.1016/j.bmcl.2009.01.068 HOS-TE85 1
19211249 10.1016/j.bmcl.2009.01.068 HCT-116 1
19211249 10.1016/j.bmcl.2009.01.068 MDA-MB-231 1
19211249 10.1016/j.bmcl.2009.01.068 Vascular endothelial growth factor receptor 1 1
19211249 10.1016/j.bmcl.2009.01.068 Vascular endothelial growth factor receptor 3 1
19211249 10.1016/j.bmcl.2009.01.068 Macrophage-stimulating protein receptor 1
19211249 10.1016/j.bmcl.2009.01.068 Angiopoietin-1 receptor 1
19211249 10.1016/j.bmcl.2009.01.068 Receptor-type tyrosine-protein kinase FLT3 1
19211249 10.1016/j.bmcl.2009.01.068 Aurora kinase A 1
21641696 10.1016/j.ejmech.2011.05.031 Hepatocyte growth factor receptor 1

Data from ChEMBL 36 via Core Engine