Compound Detail

CHEMBL111077

MYRISTIC ACID

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CCCCCCCCCCCCCC(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL111077
Name	MYRISTIC ACID
Phase	Preclinical
Structure Type	MOL
InChI Key	TUNFSRHWOTWDNC-UHFFFAOYSA-N

FEMA NO. 2764 Myristate Myristic acid N-tetradecan-1-oic acid N-tetradecanoic acid NSC-5028 PHILACID-1400 PRIFRAC-2942

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

228.4

MW (Da)

4.77

ALogP

HBA

HBD

37.3

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Molecule Type	Small molecule
Chirality	Achiral

Natural Product

EC50 6 meas. best 5.15

IC50 5 meas. best 5.3

Ki 1 meas. best 5.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled receptor 84 CHEMBL3714079	Ki	5.58	5.58	2640.0	1
Toll-like receptor 2 CHEMBL4163	IC50	5.3	5.3	5000.0	1
Peroxisome proliferator-activated receptor alpha CHEMBL239	IC50	5.27	5.27	5400.0	1
G-protein coupled receptor 84 CHEMBL3714079	EC50	5.15	4.9767	7010.0	3
Peroxisome proliferator-activated receptor alpha CHEMBL239	EC50	4.89	4.89	13000.0	1
Unchecked CHEMBL612545	IC50	4.76	4.76	17200.0	1
Peroxisome proliferator-activated receptor gamma CHEMBL235	IC50	4.68	4.68	21000.0	1
Peroxisome proliferator-activated receptor delta CHEMBL3979	IC50	4.62	4.62	24000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled receptor 84	Ki	=	2640.0	nM	5.58	Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell ...	31721581
Toll-like receptor 2	IC50	=	5000.0	nM	5.3	Inhibition of TLR2 agonist Pam3Cys-Ser-(Lys)4-OH-mediated IL8 secretion in THP1 ...	16509590
Peroxisome proliferator-activated receptor alpha	IC50	=	5400.0	nM	5.27	Displacement of [3H]GW2331 from Homo sapiens (human) PPARalpha receptor by scint...	-
G-protein coupled receptor 84	EC50	=	7010.0	nM	5.15	Agonist activity at recombinant human GPR84 expressed in CHO cell membranes co-e...	31721581
G-protein coupled receptor 84	EC50	=	11400.0	nM	4.94	Agonist activity at recombinant human GPR84 expressed in CHO cell membranes co-e...	31721581
Peroxisome proliferator-activated receptor alpha	EC50	=	13000.0	nM	4.89	Agonist activity at human PPARalpha expressed in HEK293 cells by luciferase/beta...	35089724
G-protein coupled receptor 84	EC50	=	14400.0	nM	4.84	Agonist activity at human GPR84 expressed in CHO cell membranes assessed as indu...	33267584
Unchecked	IC50	=	17200.0	nM	4.76	Inhibition of transglutaminase in human keratinocytes in presence of 10 uM retin...	-
Peroxisome proliferator-activated receptor gamma	IC50	=	21000.0	nM	4.68	Displacement of [3H]BRL49653 from Homo sapiens (human) PPARgamma receptor by sci...	-
Peroxisome proliferator-activated receptor delta	IC50	=	24000.0	nM	4.62	Displacement of [3H]GW2433 from Homo sapiens (human) PPARdelta receptor by scint...	-

PubMed	DOI	Target Context	# Activities
21780738	10.1021/jf201611b	Heterodera zeae	36
23121218	10.1021/jf3036885	Meloidogyne incognita	18
31721581	10.1021/acs.jmedchem.9b01339	G-protein coupled receptor 84	5
35089724	10.1021/acs.jmedchem.1c01542	Peroxisome proliferator-activated receptor alpha	3
21493076	10.1016/j.bmc.2011.03.036	Staphylococcus aureus	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
34583312	10.1016/j.ejmech.2021.113862	Ebolavirus	2
34213345	10.1021/acs.jmedchem.1c00601	NAD-dependent protein deacylase sirtuin-6	2
35089724	10.1021/acs.jmedchem.1c01542	Peroxisome proliferator-activated receptor delta	2
36508969	10.1016/j.ejmech.2022.114998	NAD-dependent protein deacylase sirtuin-6	2
16509590	10.1021/jm050585d	Toll-like receptor 2	2
20565070	10.1021/np1000945	NON-PROTEIN TARGET	1
16643058	10.1021/np050513p	Aromatase	1
10836148	10.1146/annurev.pharmtox.40.1.581	UDP-glucuronosyltransferase 1A10	1
10836148	10.1146/annurev.pharmtox.40.1.581	UDP-glucuronosyltransferase 1A8	1
11421736	10.1021/np000620d	Prostaglandin G/H synthase 1	1
16554156	10.1016/j.bmcl.2006.02.056	Escherichia coli	1
16554156	10.1016/j.bmcl.2006.02.056	Micrococcus luteus	1
-	10.1007/s00044-012-0285-6	Peroxisome proliferator-activated receptor gamma	1
-	10.1007/s00044-012-0285-6	Peroxisome proliferator-activated receptor alpha	1

Data from ChEMBL 36 via Core Engine