Compound Detail

CHEMBL1171834

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CCCCC(Sc1nc(OCCC2CCCCC2)cc(OCCC2CCCCC2)n1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1171834
Phase	Preclinical
Structure Type	MOL
InChI Key	JIQMZCWTMHNZTD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

478.7

MW (Da)

6.91

ALogP

HBA

HBD

81.5

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H42N2O4S
MW	478.70
Aromatic Rings	1
Heavy Atoms	33
NP-Likeness	-0.50

Activity Summary

IC50 11 meas. best 6.1

EC50 5 meas. best 5.34

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215	IC50	6.1	5.75	800.0	3
Prostaglandin E synthase CHEMBL5658	IC50	5.62	5.62	2400.0	1
Presenilin-1 CHEMBL2473	EC50	5.34	5.34	4600.0	1
Unchecked CHEMBL612545	EC50	5.34	5.34	4600.0	1
Presenilin-1 CHEMBL2473	IC50	5.29	5.29	5100.0	1
Unchecked CHEMBL612545	IC50	5.29	5.255	5100.0	2
Peroxisome proliferator-activated receptor gamma CHEMBL235	EC50	5.18	5.18	6600.0	3
Prostaglandin G/H synthase 2 CHEMBL230	IC50	4.96	4.96	10900.0	2
Prostaglandin G/H synthase 1 CHEMBL2949	IC50	4.87	4.87	13400.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	800.0	nM	6.1	Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated ...	21591611
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	800.0	nM	6.1	Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product for...	25575659
Prostaglandin E synthase	IC50	=	2400.0	nM	5.62	Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed...	21591611
Unchecked	EC50	=	4600.0	nM	5.34	Modulation of gamma-secretase-mediated cleavage of human APP expressed in CHO ce...	20503989
Presenilin-1	EC50	=	4600.0	nM	5.34	Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-...	25575659
Unchecked	IC50	=	5100.0	nM	5.29	Modulation of gamma-secretase-mediated cleavage of human APP expressed in CHO ce...	20503989
Presenilin-1	IC50	=	5100.0	nM	5.29	Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-...	25575659
Unchecked	IC50	=	6000.0	nM	5.22	Modulation of gamma-secretase expressed in CHO cells co-expressing human APP and...	21873070
Peroxisome proliferator-activated receptor gamma	EC50	=	6600.0	nM	5.18	Agonist activity at human PPARgamma-LBD expressed in COS7 cells co-transfected w...	20503989
Peroxisome proliferator-activated receptor gamma	EC50	=	6600.0	nM	5.18	Modulation of human PPARgamma-LBD expressed in african green monkey COS7 cells c...	21873070
Peroxisome proliferator-activated receptor gamma	EC50	=	6600.0	nM	5.18	Activation of human PPARgamma ligand binding domain expressed in COS7 cells by d...	25575659
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	9000.0	nM	5.05	Inhibition of human recombinant 5-lipoxygenase-mediated product formation from a...	21591611
Prostaglandin G/H synthase 2	IC50	=	10900.0	nM	4.96	Inhibition of human recombinant COX2 after 5 mins	20503989
Prostaglandin G/H synthase 2	IC50	=	10900.0	nM	4.96	Inhibition of human recombinant COX-2 assessed as residual activity by measuring...	21873070
Prostaglandin G/H synthase 1	IC50	=	13400.0	nM	4.87	Inhibition of ovine COX1 after 5 mins	20503989
Prostaglandin G/H synthase 1	IC50	=	13400.0	nM	4.87	Inhibition of ovine COX-1 assessed as residual activity by measuring formation o...	21873070

Literature References

PubMed	DOI	Target Context	# Activities
20503989	10.1021/jm1003073	Unchecked	3
20503989	10.1021/jm1003073	Prostaglandin G/H synthase 2	2
20503989	10.1021/jm1003073	Prostaglandin G/H synthase 1	2
20503989	10.1021/jm1003073	Peroxisome proliferator-activated receptor gamma	2
25575659	10.1016/j.bmcl.2014.12.073	Peroxisome proliferator-activated receptor gamma	2
25575659	10.1016/j.bmcl.2014.12.073	Presenilin-1	2
21591611	10.1021/jm200092b	Polyunsaturated fatty acid 5-lipoxygenase	2
25575659	10.1016/j.bmcl.2014.12.073	Polyunsaturated fatty acid 5-lipoxygenase	1
21591611	10.1021/jm200092b	Prostaglandin E synthase	1
21873070	10.1016/j.bmc.2011.08.003	Unchecked	1
21873070	10.1016/j.bmc.2011.08.003	Peroxisome proliferator-activated receptor gamma	1
21873070	10.1016/j.bmc.2011.08.003	CHO	1
21873070	10.1016/j.bmc.2011.08.003	Prostaglandin G/H synthase 2	1
21873070	10.1016/j.bmc.2011.08.003	Prostaglandin G/H synthase 1	1
20503989	10.1021/jm1003073	Peroxisome proliferator-activated receptor alpha	1
20503989	10.1021/jm1003073	Peroxisome proliferator-activated receptor delta	1
20503989	10.1021/jm1003073	CHO	1

Data from ChEMBL 36 via Core Engine