Compound Detail

CHEMBL107498

DECANOIC ACID

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CCCCCCCCCC(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL107498
Name	DECANOIC ACID
Phase	Preclinical
Structure Type	MOL
InChI Key	GHVNFZFCNZKVNT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

172.3

MW (Da)

3.21

ALogP

HBA

HBD

37.3

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C10H20O2
MW	172.27
Aromatic Rings	0
Heavy Atoms	12
NP-Likeness	0.58

Activity Summary

EC50 16 meas. best 5.35

IC50 5 meas. best 4.52

Ki 2 meas. best 5.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled receptor 84 CHEMBL3714079	Ki	5.75	5.75	1780.0	1
G-protein coupled receptor 84 CHEMBL3714079	EC50	5.35	4.9377	4500.0	13
Peroxisome proliferator-activated receptor gamma CHEMBL235	EC50	5.12	4.695	7600.0	2
Peroxisome proliferator-activated receptor gamma CHEMBL235	Ki	4.66	4.66	22000.0	1
Peroxisome proliferator-activated receptor gamma CHEMBL235	IC50	4.52	4.52	30000.0	1
Peroxisome proliferator-activated receptor alpha CHEMBL239	IC50	4.52	4.52	30000.0	1
Peroxisome proliferator-activated receptor delta CHEMBL3979	IC50	4.52	4.52	30000.0	1
Peroxisome proliferator-activated receptor alpha CHEMBL239	EC50	4.51	4.51	31000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled receptor 84	Ki	=	1780.0	nM	5.75	Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell ...	31721581
G-protein coupled receptor 84	EC50	=	4500.0	nM	5.35	Agonist activity at human GPR84 expressed in CHO cells assessed as inhibition of...	38146625
G-protein coupled receptor 84	EC50	=	4500.0	nM	5.35	Agonist activity at human N-terminal-FLAG-tagged human GPR84 expressed in CHO ce...	28406627
G-protein coupled receptor 84	EC50	=	4600.0	nM	5.34	Agonist activity at human N-terminal FLAG-tagged GPR84 receptor stably expressed...	31721581
G-protein coupled receptor 84	EC50	=	4600.0	nM	5.34	Agonist activity at human N-terminal FLAG-tagged GPR84 receptor stably expressed...	31721581
G-protein coupled receptor 84	EC50	=	6080.0	nM	5.22	Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin...	28406627
G-protein coupled receptor 84	EC50	=	7420.0	nM	5.13	Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as in...	28406627
Peroxisome proliferator-activated receptor gamma	EC50	=	7600.0	nM	5.12	Partial agonist activity at full length human PPARG expressed in African green m...	33423463
G-protein coupled receptor 84	EC50	=	10000.0	nM	5.0	Agonist activity at human GPR84 assessed as beta-arrestin recruitment by beta-ga...	28406627
G-protein coupled receptor 84	EC50	=	10000.0	nM	5.0	Agonist activity at recombinant human GPR84 expressed in HEK293 cells assessed a...	31721581
G-protein coupled receptor 84	EC50	=	20000.0	nM	4.7	Agonist activity at recombinant human N-terminal epitope tagged/C-terminal eYFP-...	31721581
Peroxisome proliferator-activated receptor gamma	Ki	=	22000.0	nM	4.66	Binding affinity to GST-tagged PPARG LBD (unknown origin) by Fluormone Pan-PPAR ...	33423463
G-protein coupled receptor 84	EC50	=	25000.0	nM	4.6	Agonist activity at recombinant human N-terminal epitope tagged/C-terminal eYFP-...	31721581
Peroxisome proliferator-activated receptor delta	IC50	=	30000.0	nM	4.52	Displacement of [3H]GW2433 from Homo sapiens (human) PPARdelta receptor by scint...	-
Peroxisome proliferator-activated receptor gamma	IC50	=	30000.0	nM	4.52	Displacement of [3H]BRL49653 from Homo sapiens (human) PPARgamma receptor by sci...	-
Peroxisome proliferator-activated receptor alpha	IC50	=	30000.0	nM	4.52	Displacement of [3H]GW2331 from Homo sapiens (human) PPARalpha receptor by scint...	-
G-protein coupled receptor 84	EC50	=	30000.0	nM	4.52	Agonist activity at recombinant human N-terminally HA-tagged GPR84 expressed in ...	31721581
Peroxisome proliferator-activated receptor alpha	EC50	=	31000.0	nM	4.51	Agonist activity at human PPARalpha expressed in HEK293 cells by luciferase/beta...	35089724
G-protein coupled receptor 84	EC50	=	48000.0	nM	4.32	Agonist activity at recombinant human GPR84 expressed in CHO cells co-expressing...	31721581
G-protein coupled receptor 84	EC50	=	48000.0	nM	4.32	Agonist activity at human Gi1alpha-coupled GPR84 expressed in baculovirus infect...	31721581

Literature References

PubMed	DOI	Target Context	# Activities
23121218	10.1021/jf3036885	Meloidogyne incognita	18
31721581	10.1021/acs.jmedchem.9b01339	G-protein coupled receptor 84	11
28406627	10.1021/acs.jmedchem.6b01593	G-protein coupled receptor 84	5
20055406	10.1021/jf902575f	Bursaphelenchus xylophilus	4
6802973	10.1021/jm00345a016	No relevant target	3
35089724	10.1021/acs.jmedchem.1c01542	Peroxisome proliferator-activated receptor alpha	3
33423463	10.1021/acs.jmedchem.0c01512	Peroxisome proliferator-activated receptor gamma	2
35089724	10.1021/acs.jmedchem.1c01542	Peroxisome proliferator-activated receptor gamma	2
20925380	10.1021/jf1025345	Meloidogyne incognita	2
21493076	10.1016/j.bmc.2011.03.036	Staphylococcus aureus	2
6802973	10.1021/jm00345a016	Bacillus subtilis	2
20839888	10.1021/jf102087c	Echinochloa crus-galli	1
10836148	10.1146/annurev.pharmtox.40.1.581	UDP-glucuronosyltransferase 1A8	1
38146625	10.1021/acs.jmedchem.3c00951	G-protein coupled receptor 84	1
-	10.1007/s00044-012-0285-6	Peroxisome proliferator-activated receptor delta	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
10836148	10.1146/annurev.pharmtox.40.1.581	UDP-glucuronosyltransferase 1A3	1
30220607	10.1016/j.bmcl.2018.09.013	Acetylcholinesterase	1
20565070	10.1021/np1000945	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine