Compound Detail

CHEMBL367149

DOCONEXENT

🧪 Phase III

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🧪 Phase III

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL367149
Name	DOCONEXENT
Phase	Phase III
Structure Type	MOL
InChI Key	MBMBGCFOFBJSGT-KUBAVDMBSA-N

Known Names

22:6 n-3 C22:6 (n-3) Cervonic acid Doconexent Doconexento Docosaheaenoic-acid Docosahexaenoate Docosahexaenoic acid Docosahexaenoic acid (c22:6 n3) Docosahexanoic acid

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

328.5

MW (Da)

6.55

ALogP

HBA

HBD

37.3

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

Extended Properties

Molecular Formula	C22H32O2
MW	328.50
Aromatic Rings	0
Heavy Atoms	24
NP-Likeness	1.02

Indications

Alzheimer Disease Attention Deficit Disorder with Hyperactivity Bipolar Disorder Depressive Disorder Depressive Disorder, Major Heart Failure Pregnancy Premature Birth Psychotic Disorders Retinitis Pigmentosa Adenoma Anemia, Sickle Cell Arrhythmias, Cardiac Asthenozoospermia Asthma Breast Neoplasms Breast Neoplasms, Male Carcinoma, Intraductal, Noninfiltrating Carcinoma, Lobular Cardiovascular Diseases

Activity Summary

IC50 10 meas. best 9.4

EC50 3 meas. best 4.93

Kd 1 meas. best 5.0

Ki 1 meas. best 5.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	9.4	7.8733	0.4	3
L1210 CHEMBL386	IC50	7.89	7.89	13.0	1
DU-145 CHEMBL613508	IC50	7.14	7.14	73.0	1
Oxoeicosanoid receptor 1 CHEMBL1628461	IC50	5.7	5.7	2000.0	1
RXR alpha/PPAR gamma CHEMBL2111394	IC50	5.32	5.32	4822.4	1
Retinoic acid receptor RXR-alpha CHEMBL2061	Ki	5.2	5.2	6292.0	1
Prostaglandin G/H synthase 2 CHEMBL4102	IC50	5.01	5.01	9800.0	1
Unchecked CHEMBL612545	Kd	5.0	5.0	10000.0	1
Free fatty acid receptor 1 CHEMBL4422	EC50	4.93	4.685	11700.0	2
Prostaglandin G/H synthase 1 CHEMBL2860	IC50	4.82	4.82	15000.0	1
Aromatase CHEMBL1978	IC50	4.48	4.48	33200.0	1
Hepatitis C virus CHEMBL379	EC50	4.43	4.43	37000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	0.4	nM	9.4	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ...	28400231
Plasmodium falciparum	IC50	=	0.43	nM	9.37	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ...	28400231
L1210	IC50	=	13.0	nM	7.89	Antitumor activity against mouse L1210 cells	18508273
DU-145	IC50	=	73.0	nM	7.14	Antiproliferative activity against LPA-induced human DU-145 cells	33843223
Oxoeicosanoid receptor 1	IC50	=	2000.0	nM	5.7	Antagonist activity at human OXE receptor fused with G-alphai assessed as inhibi...	24351031
RXR alpha/PPAR gamma	IC50	=	4822.4	nM	5.32	Displacement of CU-6PMN from human PPARgamma-LBD (206 to 477 residues)/human RXR...	36923911
Retinoic acid receptor RXR-alpha	Ki	=	6292.0	nM	5.2	Displacement of CU-6PMN from human RXRalpha LBD incubated for 2 hrs by fluoresce...	31483660
Prostaglandin G/H synthase 2	IC50	=	9800.0	nM	5.01	Inhibition of sheep COX2-mediated prostaglandin biosynthesis using [1-14C]arachi...	11421736
Unchecked	Kd	=	10000.0	nM	5.0	Binding affinity to RXR (unknown origin)	28252961
Free fatty acid receptor 1	EC50	=	11700.0	nM	4.93	Agonist activity at GPR40 (unknown origin) by Fluo-4 AM dye based calcium mobili...	27326330
Plasmodium falciparum	IC50	=	14000.0	nM	4.85	Antiplasmodial activity against chloroquine-sensitive final late stage of Plasmo...	30562027
Prostaglandin G/H synthase 1	IC50	=	15000.0	nM	4.82	Inhibition of bovine COX1-mediated prostaglandin biosynthesis using [1-14C]arach...	11421736
Aromatase	IC50	=	33200.0	nM	4.48	Inhibition of aromatase in human placental microsomes by radiometric method	16643058
Free fatty acid receptor 1	EC50	=	36000.0	nM	4.44	Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bi...	24900539
Hepatitis C virus	EC50	=	37000.0	nM	4.43	Antiviral activity against HCV assessed as inhibition of HCV RNA replication in ...	17420205

Literature References

PubMed	DOI	Target Context	# Activities
24556504	10.1016/j.bmc.2014.01.051	MDA-MB-231	17
20153203	10.1016/j.bmc.2010.01.045	MDA-MB-231	8
34243044	10.1016/j.bmc.2021.116293	Candida albicans	6
27976892	10.1021/acs.jmedchem.6b01539	Cystic fibrosis transmembrane conductance regulator	6
17535898	10.1073/pnas.0701015104	Unchecked	5
21903399	10.1016/j.bmc.2011.08.023	Unchecked	4
21903399	10.1016/j.bmc.2011.08.023	RAW264.7	3
17535898	10.1073/pnas.0701015104	ADMET	3
16643058	10.1021/np050513p	Aromatase	3
20014752	10.1021/tx900326k	Hepatotoxicity	3
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
21903399	10.1016/j.bmc.2011.08.023	DNA polymerase lambda	2
20153203	10.1016/j.bmc.2010.01.045	Serum	2
24900539	10.1021/ml300133f	Free fatty acid receptor 1	2
31618024	10.1021/acs.jmedchem.9b00994	Fatty-acid amide hydrolase 1	2
35797147	10.1021/acs.jmedchem.2c00585	Nuclear receptor subfamily 4 group A member 2	2
28277660	10.1021/acs.jmedchem.6b01357	Free fatty acid receptor 1	2
28400231	10.1016/j.bmcl.2017.03.065	Plasmodium falciparum	2
36923911	10.1021/acsmedchemlett.2c00509	RXR alpha/PPAR gamma	2
21903399	10.1016/j.bmc.2011.08.023	DNA polymerase kappa	2

Data from ChEMBL 36 via Core Engine