Compound Detail

CHEMBL3545307

MERESTINIB

🧪 Phase II

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🧪 Phase II

Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3545307
Name	MERESTINIB
Phase	Phase II
Structure Type	MOL
InChI Key	QHADVLVFMKEIIP-UHFFFAOYSA-N

Known Names

Ly-2801653 LY2801653 Merestinib

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

552.5

MW (Da)

5.75

ALogP

HBA

HBD

106.8

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

USAN Stem	-tinib
USAN Year	2014

Extended Properties

Molecular Formula	C30H22F2N6O3
MW	552.54
Aromatic Rings	6
Heavy Atoms	41
NP-Likeness	-1.82

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Hepatocyte growth factor receptor inhibitor	INHIBITOR	Hepatocyte growth factor receptor	✓	✓

Indications

Biliary Tract Neoplasms Carcinoma, Non-Small-Cell Lung Breast Neoplasms Colorectal Neoplasms Lymphoma, Mantle-Cell Melanoma Neoplasms

Activity Summary

IC50 19 meas. best 9.1

Kd 8 meas. best 6.76

Ki 2 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase Mer CHEMBL5331	IC50	9.1	9.1	0.8	1
Macrophage-stimulating protein receptor CHEMBL2689	IC50	8.92	8.42	1.2	2
Hepatocyte growth factor receptor CHEMBL3717	Ki	8.7	8.7	2.0	2
Tyrosine-protein kinase receptor UFO CHEMBL4895	IC50	8.7	8.404	2.0	5
Hepatocyte growth factor receptor CHEMBL3717	IC50	8.33	8.1775	4.7	4
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	IC50	8.15	7.555	7.0	2
MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718	IC50	8.15	7.52	7.0	2
NCI-H1993 CHEMBL1075527	IC50	8.03	8.03	9.3	1
NCI-H1703 CHEMBL1075522	IC50	7.14	7.14	72.9	1
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	Kd	6.76	6.76	174.0	1
Macrophage-stimulating protein receptor CHEMBL2689	Kd	6.63	6.63	232.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	6.51	6.51	309.0	1
A549 CHEMBL392	IC50	6.2	6.2	627.6	1
Discoidin domain-containing receptor 2 CHEMBL5122	Kd	6.04	6.04	908.0	1
High affinity nerve growth factor receptor CHEMBL2815	Kd	5.99	5.99	1033.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Kd	5.86	5.86	1382.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Kd	5.79	5.79	1610.0	1
Calcium/calmodulin-dependent protein kinase type IV CHEMBL2494	Kd	5.49	5.49	3256.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase Mer	IC50	=	0.8	nM	9.1	Inhibition of MER (unknown origin) by KINOMEScan assay	38913493
Macrophage-stimulating protein receptor	IC50	=	1.2	nM	8.92	Inhibition of RON (unknown origin) by FISH assay	30188734
Hepatocyte growth factor receptor	Ki	=	2.0	nM	8.7	Inhibition of N-terminal GST-tagged human recombinant c-MET (956 to 1390 residue...	39026631
Hepatocyte growth factor receptor	Ki	=	2.0	nM	8.7	Inhibition of c-MET (unknown origin)	38169272
Tyrosine-protein kinase receptor UFO	IC50	=	2.0	nM	8.7	Inhibition of AXL (unknown origin)	38169272
Tyrosine-protein kinase receptor UFO	IC50	=	2.0	nM	8.7	Inhibition of human full length AXL after 4 hrs followed by stimulation with hum...	26555154
Tyrosine-protein kinase receptor UFO	IC50	=	2.0	nM	8.7	Inhibition of AXL (unknown origin)	38714043
Hepatocyte growth factor receptor	IC50	=	4.7	nM	8.33	Inhibition of cMET (unknown origin) by FISH assay	30188734
Hepatocyte growth factor receptor	IC50	=	4.7	nM	8.33	Inhibition of MET (unknown origin)	37262349
Hepatocyte growth factor receptor	IC50	=	4.7	nM	8.33	Inhibition of c-Met (unknown origin)	37736180
MAP kinase-interacting serine/threonine-protein kinase 2	IC50	=	7.0	nM	8.15	Inhibition of MNK2 (unknown origin)	33892273
MAP kinase-interacting serine/threonine-protein kinase 1	IC50	=	7.0	nM	8.15	Inhibition of MNK1 (unknown origin)	33892273
NCI-H1993	IC50	=	9.28	nM	8.03	Antiproliferative activity against human NCI-H1993 cells assessed as inhibition ...	37262349
Tyrosine-protein kinase receptor UFO	IC50	=	11.0	nM	7.96	Inhibition of AXL (unknown origin) by CEREP assay	38913493
Tyrosine-protein kinase receptor UFO	IC50	=	11.0	nM	7.96	Inhibition of human full length AXL by scintillation counting method in presence...	26555154
Macrophage-stimulating protein receptor	IC50	=	12.0	nM	7.92	Inhibition of RON (unknown origin)	37736180
Hepatocyte growth factor receptor	IC50	=	19.0	nM	7.72	Inhibition of N-terminal GST-tagged human recombinant c-MET (956 to 1390 residue...	39026631
NCI-H1703	IC50	=	72.9	nM	7.14	Antiproliferative activity against human NCI-H1703 cells assessed as inhibition ...	37262349
MAP kinase-interacting serine/threonine-protein kinase 2	IC50	=	109.0	nM	6.96	Inhibition of MNK2 (unknown origin)	31910010
MAP kinase-interacting serine/threonine-protein kinase 1	IC50	=	130.0	nM	6.89	Inhibition of MNK1 (unknown origin)	31910010

Literature References

PubMed	DOI	Target Context	# Activities
29191878	10.1126/science.aan4368	Unchecked	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
39026631	10.1039/d4md00280f	Hepatocyte growth factor receptor	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
26555154	10.1021/acs.jmedchem.5b01273	Tyrosine-protein kinase receptor UFO	2
29191878	10.1126/science.aan4368	Actin-related protein 3	1
29191878	10.1126/science.aan4368	Beta-adrenergic receptor kinase 1	1
29191878	10.1126/science.aan4368	Adenosine kinase	1
29191878	10.1126/science.aan4368	AarF domain-containing protein kinase 1	1
29191878	10.1126/science.aan4368	Activin receptor type-2B	1
29191878	10.1126/science.aan4368	Activin receptor type-1B	1
29191878	10.1126/science.aan4368	Activin receptor type-1	1
29191878	10.1126/science.aan4368	Peroxisomal acyl-coenzyme A oxidase 3	1
29191878	10.1126/science.aan4368	Peroxisomal acyl-coenzyme A oxidase 1	1
29191878	10.1126/science.aan4368	Acyl-CoA dehydrogenase family member 11	1
29191878	10.1126/science.aan4368	Acyl-CoA dehydrogenase family member 10	1
29191878	10.1126/science.aan4368	Tyrosine-protein kinase ABL2	1
29191878	10.1126/science.aan4368	Tyrosine-protein kinase ABL1	1

Data from ChEMBL 36 via Core Engine