merestinib   Click here for help

GtoPdb Ligand ID: 9841

Synonyms: LY-2801653 | LY2801653
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Merestinib (LY2801653) is a type II ATP-competitive multikinase inhibitor [4]. It inhibits several kinases including the oncokinases MET (the hepatocyte growth factor [HGF] receptor), RON (MST1R), AXL, MERTK, MKNK1/2, and Tie2/TEK. Merestinib exhibits anti-tumour activity in vitro and in vivo and is orally available.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 106.31
Molecular weight 552.17
XLogP 6.5
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(cc1)n1c(C)ccc(c1=O)C(=O)Nc1ccc(c(c1)F)Oc1cc2cnn(c2cc1c1c[nH]nc1)C
Isomeric SMILES Fc1ccc(cc1)n1c(C)ccc(c1=O)C(=O)Nc1ccc(c(c1)F)Oc1cc2cnn(c2cc1c1c[nH]nc1)C
InChI InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)
InChI Key QHADVLVFMKEIIP-UHFFFAOYSA-N
Selectivity at catalytic receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
MER proto-oncogene, tyrosine kinase Hs Inhibitor Inhibition 9.1 pKd - 4
pKd 9.1 (Kd 8x10-10 M) [4]
Description: Binding constant determined by KINOMEScan assay.
tyrosine kinase with immunoglobulin like and EGF like domains 1 Hs Inhibitor Inhibition 9.1 pKd - 4
pKd 9.1 (Kd 9x10-10 M) [4]
Description: Binding constant assessed by KINOMEScan assay.
discoidin domain receptor tyrosine kinase 1 Hs Inhibitor Inhibition 9.0 pKd - 4
pKd 9.0 (Kd 9.5x10-10 M) [4]
Description: Binding constant determined by KINOMEScan assay.
MET proto-oncogene, receptor tyrosine kinase Hs Inhibitor Inhibition 8.7 pKi - 4
pKi 8.7 (Ki 2x10-9 M) [4]
TEK receptor tyrosine kinase Hs Inhibitor Inhibition 8.4 pIC50 - 4
pIC50 8.4 (IC50 4x10-9 M) [4]
Description: Inhibition of in vitro biochemical activity by EMD Millipore assay.
MET proto-oncogene, receptor tyrosine kinase Hs Inhibitor Inhibition 8.3 pIC50 - 4
pIC50 8.3 (IC50 4.7x10-9 M) [4]
Description: Inhibition of in vitro biochemical activity by EMD Millipore assay.
AXL receptor tyrosine kinase Hs Inhibitor Inhibition 8.0 pIC50 - 4
pIC50 8.0 (IC50 1.1x10-8 M) [4]
Description: Inhibition of in vitro biochemical activity by EMD Millipore assay.
macrophage stimulating 1 receptor Hs Inhibitor Inhibition 7.9 pIC50 - 4
pIC50 7.9 (IC50 1.2x10-8 M) [4]
Description: Inhibition of in vitro biochemical activity by EMD Millipore assay.
fms related receptor tyrosine kinase 3 Hs Inhibitor Inhibition 7.5 pIC50 - 4
pIC50 7.5 (IC50 3.1x10-8 M) [4]
Description: Inhibition of in vitro biochemical activity by EMD Millipore assay.