Compound Detail

CHEMBL3991932

PEXMETINIB

🧪 Phase II

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🧪 Phase II

Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3991932
Name	PEXMETINIB
Phase	Phase II
Structure Type	MOL
InChI Key	LNMRSSIMGCDUTP-UHFFFAOYSA-N

Known Names

Arry-614 Pexmetinib

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

556.6

MW (Da)

6.07

ALogP

HBA

HBD

106.2

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

USAN Stem

-tinib

Extended Properties

Molecular Formula	C31H33FN6O3
MW	556.64
Aromatic Rings	5
Heavy Atoms	41
NP-Likeness	-2.02

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
MAP kinase p38 alpha inhibitor	INHIBITOR	Mitogen-activated protein kinase 14	✓	✓
Tyrosine-protein kinase TIE-2 inhibitor	INHIBITOR	Angiopoietin-1 receptor	✓	✓

Indications

Myelodysplastic Syndromes

Activity Summary

Kd 32 meas. best 7.38

IC50 1 meas. best 8.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	IC50	8.4	8.4	4.0	1
Mitogen-activated protein kinase 14 CHEMBL260	Kd	7.38	7.38	42.0	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Kd	7.17	7.17	67.0	1
Myosin light chain kinase, smooth muscle CHEMBL2428	Kd	7.09	7.09	81.0	1
Mitogen-activated protein kinase 11 CHEMBL3961	Kd	6.72	6.72	192.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	Kd	6.71	6.71	195.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	6.68	6.68	211.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Kd	6.65	6.65	222.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	Kd	6.51	6.51	312.0	1
Tyrosine-protein kinase ABL2 CHEMBL4014	Kd	6.46	6.46	351.0	1
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	Kd	6.44	6.44	363.0	1
Cyclin-dependent kinase 17 CHEMBL5790	Kd	6.4	6.4	402.0	1
Receptor-interacting serine/threonine-protein kinase 3 CHEMBL1795199	Kd	6.18	6.18	662.0	1
Breakpoint cluster region protein CHEMBL5146	Kd	6.17	6.17	681.0	1
Discoidin domain-containing receptor 2 CHEMBL5122	Kd	5.94	5.94	1138.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Kd	5.92	5.92	1200.0	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Kd	5.9	5.9	1254.0	1
Tyrosine-protein kinase FRK CHEMBL4223	Kd	5.81	5.81	1548.0	1
Non-receptor tyrosine-protein kinase TNK1 CHEMBL5334	Kd	5.78	5.78	1661.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	Kd	5.67	5.67	2140.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	Kd	5.6	5.6	2496.0	1
Ephrin type-A receptor 2 CHEMBL2068	Kd	5.59	5.59	2565.0	1
Ephrin type-A receptor 1 CHEMBL5810	Kd	5.58	5.58	2644.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	Kd	5.57	5.57	2675.0	1
Tyrosine-protein kinase Mer CHEMBL5331	Kd	5.55	5.55	2810.0	1
High affinity nerve growth factor receptor CHEMBL2815	Kd	5.5	5.5	3126.0	1
Ephrin type-A receptor 7 CHEMBL4602	Kd	5.48	5.48	3312.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Kd	5.38	5.38	4155.0	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Kd	5.36	5.36	4366.0	1
Ephrin type-B receptor 4 CHEMBL5147	Kd	5.28	5.28	5210.0	1
Serine/threonine-protein kinase B-raf CHEMBL5145	Kd	5.28	5.28	5233.0	1
Ephrin type-B receptor 3 CHEMBL4901	Kd	4.55	4.55	28160.0	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Kd	4.52	4.52	30414.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	IC50	=	4.0	nM	8.4	Inhibition of p38 alpha (unknown origin)	33601311
Mitogen-activated protein kinase 14	Kd	=	42.0	nM	7.38	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
MAP kinase-activated protein kinase 2	Kd	=	67.0	nM	7.17	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Myosin light chain kinase, smooth muscle	Kd	=	81.0	nM	7.09	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Mitogen-activated protein kinase 11	Kd	=	192.0	nM	6.72	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Mitogen-activated protein kinase 10	Kd	=	195.0	nM	6.71	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase ABL1	Kd	=	211.0	nM	6.68	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Mitogen-activated protein kinase kinase kinase kinase 4	Kd	=	222.0	nM	6.65	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Mitogen-activated protein kinase 9	Kd	=	312.0	nM	6.51	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase ABL2	Kd	=	351.0	nM	6.46	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Epithelial discoidin domain-containing receptor 1	Kd	=	363.0	nM	6.44	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Cyclin-dependent kinase 17	Kd	=	402.0	nM	6.4	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Receptor-interacting serine/threonine-protein kinase 3	Kd	=	662.0	nM	6.18	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Breakpoint cluster region protein	Kd	=	681.0	nM	6.17	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Discoidin domain-containing receptor 2	Kd	=	1138.0	nM	5.94	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Proto-oncogene tyrosine-protein kinase receptor Ret	Kd	=	1200.0	nM	5.92	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Mitogen-activated protein kinase kinase kinase 20	Kd	=	1254.0	nM	5.9	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase FRK	Kd	=	1548.0	nM	5.81	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Non-receptor tyrosine-protein kinase TNK1	Kd	=	1661.0	nM	5.78	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Tyrosine-protein kinase Fyn	Kd	=	2140.0	nM	5.67	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878

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
29191878	10.1126/science.aan4368	Activin receptor type-1B	1
29191878	10.1126/science.aan4368	RAC-beta serine/threonine-protein kinase	1
29191878	10.1126/science.aan4368	RAC-alpha serine/threonine-protein kinase	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	Atypical kinase COQ8A, mitochondrial	1
29191878	10.1126/science.aan4368	AarF domain-containing protein kinase 1	1
29191878	10.1126/science.aan4368	Activin receptor type-2B	1
-	10.6019/EOS300108	HepG2	1
29191878	10.1126/science.aan4368	Actin-related protein 3	1
29191878	10.1126/science.aan4368	Actin-related protein 2	1
29191878	10.1126/science.aan4368	Long-chain-fatty-acid--CoA ligase 5	1
29191878	10.1126/science.aan4368	Peroxisomal acyl-coenzyme A oxidase 3	1
29191878	10.1126/science.aan4368	Very long-chain specific acyl-CoA dehydrogenase, mitochondrial	1
29191878	10.1126/science.aan4368	Acyl-CoA dehydrogenase family member 10	1
29191878	10.1126/science.aan4368	Tyrosine-protein kinase ABL2	1

Data from ChEMBL 36 via Core Engine