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Compound Detail

CHEMBL462232

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Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL462232
Phase Preclinical
Structure Type MOL
InChI Key OEUQPIPNLAICFE-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

528.6
MW (Da)
6.10
ALogP
7
HBA
1
HBD
92.6
PSA (Ų)
0.30
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H21FN6O3S
MW 528.57
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.62

Activity Summary

IC50 12 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.1 8.05 8.0 2
Unchecked
CHEMBL612545
 IC50 8.1 8.1 8.0 1
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 7.7 7.3625 20.0 8
Macrophage-stimulating protein receptor
CHEMBL2689
 IC50 6.77 6.77 170.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 13.0 % Rattus norvegicus
T1/2 2.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 8.0 nM 8.1 Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovi... 19211249
Unchecked IC50 = 8.0 nM 8.1 Inhibition of GST-tagged VEGFR expressed in Sf9 cells 19854051
Vascular endothelial growth factor receptor 2 IC50 = 10.0 nM 8.0 Inhibition of VEGFR2 20363625
Hepatocyte growth factor receptor IC50 = 20.0 nM 7.7 Inhibition of c-Met 20363625
Hepatocyte growth factor receptor IC50 = 23.0 nM 7.64 Inhibition of GST-fused recombinant c-Met catalytic domain expressed in baculovi... 19211249
Hepatocyte growth factor receptor IC50 = 23.0 nM 7.64 Inhibition of GST-tagged c-Met expressed in Sf9 cells 19854051
Hepatocyte growth factor receptor IC50 = 23.0 nM 7.64 Inhibition of human c-MET 21641696
Hepatocyte growth factor receptor IC50 = 70.0 nM 7.16 Inhibition of c-Met phosphorylation in human MKN45 cells 20363625
Hepatocyte growth factor receptor IC50 = 80.0 nM 7.1 Inhibition of c-Met-mediated cell migration of human A549 cells by would healing 20363625
Hepatocyte growth factor receptor IC50 = 80.0 nM 7.1 Inhibition of c-Met-mediated scattering in HGF-stimulated human DU145 cells 20363625
Hepatocyte growth factor receptor IC50 = 120.0 nM 6.92 Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELI... 19211249
Macrophage-stimulating protein receptor IC50 = 170.0 nM 6.77 Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells 20363625

Literature References

PubMed DOI Target Context # Activities
20363625 10.1016/j.bmcl.2010.03.073 Hepatocyte growth factor receptor 4
19211249 10.1016/j.bmcl.2009.01.068 Hepatocyte growth factor receptor 2
19211249 10.1016/j.bmcl.2009.01.068 Rattus norvegicus 2
19211249 10.1016/j.bmcl.2009.01.068 Vascular endothelial growth factor receptor 2 1
19854051 10.1016/j.bmcl.2009.10.040 Unchecked 1
19854051 10.1016/j.bmcl.2009.10.040 Hepatocyte growth factor receptor 1
20363625 10.1016/j.bmcl.2010.03.073 Macrophage-stimulating protein receptor 1
20363625 10.1016/j.bmcl.2010.03.073 Vascular endothelial growth factor receptor 2 1
20363625 10.1016/j.bmcl.2010.03.073 HCT-116 1
21641696 10.1016/j.ejmech.2011.05.031 Hepatocyte growth factor receptor 1

Data from ChEMBL 36 via Core Engine