Compound Detail

CHEMBL119385

NEFLAMAPIMOD

🧪 Phase II

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🧪 Phase II

O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL119385
Name	NEFLAMAPIMOD
Phase	Phase II
Structure Type	MOL
InChI Key	VEPKQEUBKLEPRA-UHFFFAOYSA-N

Known Names

745 Neflamapimod VD-31 VD-31,745 VD-31745 VRT-031745 Vx-745

Targets

106

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

436.3

MW (Da)

5.49

ALogP

HBA

HBD

47.3

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Chemical Probe

USAN Stem	-imod
USAN Year	2016

Extended Properties

Molecular Formula	C19H9Cl2F2N3OS
MW	436.27
Aromatic Rings	4
Heavy Atoms	28
NP-Likeness	-1.54

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
MAP kinase p38 alpha inhibitor	INHIBITOR	Mitogen-activated protein kinase 14	✓	✓

Indications

Alzheimer Disease Cognitive Dysfunction Dementia Huntington Disease Lewy Body Disease

Activity Summary

Kd 57 meas. best 8.55

IC50 37 meas. best 9.1

Ki 12 meas. best 9.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase p38 CHEMBL2094115	Ki	9.1	9.1	0.8	1
MAP kinase p38 CHEMBL2094115	IC50	9.1	7.448	0.8	5
Mitogen-activated protein kinase 14 CHEMBL260	Kd	8.55	8.535	2.8	4
Mitogen-activated protein kinase 14 CHEMBL260	Ki	8.3	8.3	5.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	8.05	6.9669	9.0	13
Mitogen-activated protein kinase 14 CHEMBL2336	IC50	7.66	7.66	22.0	1
THP-1 CHEMBL614245	IC50	7.41	7.33	39.0	2
Mitogen-activated protein kinase 11 CHEMBL3961	Kd	7.13	7.02	74.0	3
Blood CHEMBL613416	IC50	6.75	6.75	177.0	1
Tyrosine-protein kinase ABL2 CHEMBL4014	Kd	6.66	6.0333	220.0	3
Mitogen-activated protein kinase 11 CHEMBL3961	Ki	6.66	6.66	220.0	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	6.15	5.8155	710.0	11
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	6.06	5.4067	870.0	3
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Kd	6.01	5.51	980.0	3
Ephrin type-B receptor 4 CHEMBL5147	Kd	6.0	6.0	1000.0	1
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	Kd	5.96	5.96	1100.0	2
Tyrosine-protein kinase Fgr CHEMBL4454	Kd	5.92	5.9	1200.0	3
Tyrosine-protein kinase Yes CHEMBL2073	Kd	5.8	5.7267	1600.0	3
Ephrin type-B receptor 1 CHEMBL5072	Kd	5.8	5.505	1600.0	2
Tyrosine-protein kinase Lyn CHEMBL3905	Kd	5.77	5.77	1700.0	2
Tyrosine-protein kinase Lck CHEMBL258	Kd	5.75	5.4767	1800.0	3
Ephrin type-A receptor 5 CHEMBL3987	Kd	5.72	5.72	1900.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	Kd	5.68	5.68	2100.0	2
Ephrin type-A receptor 2 CHEMBL2068	Kd	5.68	5.68	2100.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Kd	5.58	5.58	2600.0	2
Tyrosine-protein kinase Blk CHEMBL2250	Kd	5.51	5.51	3100.0	2
Ephrin type-A receptor 8 CHEMBL4134	Kd	5.51	5.51	3100.0	1
Tyrosine-protein kinase FRK CHEMBL4223	Kd	5.48	5.48	3300.0	1
Ephrin type-A receptor 1 CHEMBL5810	Kd	5.33	5.33	4700.0	1
Adenosine receptor A3 CHEMBL256	Ki	5.32	5.32	4831.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.19	5.19	6434.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	5.09	5.09	8098.0	1
Adenosine receptor A3 CHEMBL256	IC50	5.07	5.07	8547.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Kd	5.06	5.06	8800.0	1
Unchecked CHEMBL612545	Ki	5.01	4.7433	9767.0	3
Ephrin type-A receptor 4 CHEMBL3988	Kd	5.0	5.0	10000.0	1
Tyrosine-protein kinase HCK CHEMBL3234	Kd	5.0	5.0	10000.0	1
Unchecked CHEMBL612545	IC50	5.0	4.7275	10000.0	4
Alpha-2A adrenergic receptor CHEMBL1867	Ki	4.89	4.89	12813.0	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	4.84	4.84	14557.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	4.69	4.69	20236.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	4.69	4.69	20404.0	1
Alpha-2B adrenergic receptor CHEMBL1942	IC50	4.5	4.5	31886.0	1
Alpha-2A adrenergic receptor CHEMBL1867	IC50	4.47	4.47	34167.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	1260.0	ng.hr.mL-1	Rattus norvegicus
AUC	1540.0	ng.hr.mL-1	Mus musculus
AUC	6120.0	ng.hr.mL-1	Canis lupus familiaris
AUC	6300.0	ng.hr.mL-1	Rattus norvegicus
AUC	26960.0	ng.hr.mL-1	Mus musculus
AUC	4340.0	ng.hr.mL-1	Canis lupus familiaris
CL	63.0	mL.min-1.kg-1	Rattus norvegicus
CL	21.0	mL.min-1.kg-1	Mus musculus
CL	39.0	mL.min-1.kg-1	Canis lupus familiaris
CL	3.0	mL.min-1.g-1	Homo sapiens
Cmax	2040.02	nM	Rattus norvegicus
Cmax	17993.44	nM	Mus musculus
Cmax	3140.26	nM	Canis lupus familiaris
F	56.0	%	Rattus norvegicus
F	87.0	%	Mus musculus
F	69.0	%	Canis lupus familiaris
T1/2	1.9	hr	Rattus norvegicus
T1/2	2.6	hr	Mus musculus
T1/2	1.5	hr	Canis lupus familiaris
T1/2	4.5	hr	Rattus norvegicus
T1/2	4.5	hr	Mus musculus
T1/2	4.5	hr	Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MAP kinase p38	IC50	=	0.8	nM	9.1	Inhibition of p38	16945533
MAP kinase p38	Ki	=	0.8	nM	9.1	Inhibition of P38 mitogen activated protein kinase (unknown origin)	31188592
Mitogen-activated protein kinase 14	Kd	=	2.8	nM	8.55	Binding affinity to p38alpha (unknown origin)	23442188
Mitogen-activated protein kinase 14	Kd	=	2.8	nM	8.55	Binding constant for p38-alpha kinase domain	22037378
Mitogen-activated protein kinase 14	Kd	=	2.8	nM	8.55	Binding constant for full-length p38-alpha	18183025
Mitogen-activated protein kinase 14	Kd	=	3.2	nM	8.49	Average Binding Constant for p38-alpha; NA=Not Active at 10 uM	15711537
Mitogen-activated protein kinase 14	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 14	IC50	=	9.0	nM	8.05	Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mi...	24900264
Mitogen-activated protein kinase 14	IC50	=	10.0	nM	8.0	Inhibition of human recombinant p38alpha by liquid scintillation counting	19950901
Mitogen-activated protein kinase 14	IC50	=	10.0	nM	8.0	Antagonist activity at p38 MAPK alpha (unknown origin)	33974419
MAP kinase p38	IC50	=	10.0	nM	8.0	Inhibition of p38	16750367
Mitogen-activated protein kinase 14	IC50	=	22.0	nM	7.66	Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombi...	12540232
Mitogen-activated protein kinase 14	IC50	=	29.0	nM	7.54	In vitro inhibitory activity determined against human mitogen-activated protein ...	14667219
Mitogen-activated protein kinase 14	IC50	=	29.0	nM	7.54	Inhibition of human p38-alpha kinase	18325768
THP-1	IC50	=	39.0	nM	7.41	Inhibition of LPS-induced TNFalpha production in human THP1 cells	18325768
Mitogen-activated protein kinase 14	IC50	=	45.0	nM	7.35	Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1be...	24900264
Mitogen-activated protein kinase 14	IC50	=	51.0	nM	7.29	Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFal...	24900264
THP-1	IC50	=	56.0	nM	7.25	Inhibition of LPS-stimulated TNFalpha production in THP1 cells	16750367
Mitogen-activated protein kinase 14	IC50	=	70.0	nM	7.16	Inhibition of p38alpha	19751974
MAP kinase p38	IC50	=	70.0	nM	7.16	Inhibition of MAPK p38 (unknown origin)	29133046

Literature References

PubMed	DOI	Target Context	# Activities
22037378	10.1038/nbt.1990	Tyrosine-protein kinase ABL1	15
24900264	10.1021/ml2001455	Mus musculus	14
22037378	10.1038/nbt.1990	Epidermal growth factor receptor	12
22037378	10.1038/nbt.1990	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	10
18183025	10.1038/nbt1358	Epidermal growth factor receptor	10
26254279	10.18632/oncotarget.4214	Mitogen-activated protein kinase 14	9
22037378	10.1038/nbt.1990	Mast/stem cell growth factor receptor Kit	8
24900264	10.1021/ml2001455	Rattus norvegicus	8
24900264	10.1021/ml2001455	Canis familiaris	8
15711537	10.1038/nbt1068	Tyrosine-protein kinase ABL1	7
18183025	10.1038/nbt1358	Tyrosine-protein kinase ABL1	7
22037378	10.1038/nbt.1990	Receptor-type tyrosine-protein kinase FLT3	7
-	10.6019/CHEMBL4495565	SARS-CoV-2	6
17659871	10.1016/j.bmcl.2007.07.016	Mitogen-activated protein kinase 14	6
18183025	10.1038/nbt1358	Receptor-type tyrosine-protein kinase FLT3	5
24900264	10.1021/ml2001455	Unchecked	5
24900264	10.1021/ml2001455	Mitogen-activated protein kinase 14	5
33974419	10.1021/acs.jmedchem.0c01773	ADMET	5
18183025	10.1038/nbt1358	Mast/stem cell growth factor receptor Kit	5
22037378	10.1038/nbt.1990	Proto-oncogene tyrosine-protein kinase receptor Ret	4

Data from ChEMBL 36 via Core Engine