Compound Detail

CHEMBL288943

LEUKOTRIENE D4

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CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL288943
Name	LEUKOTRIENE D4
Phase	Preclinical
Structure Type	MOL
InChI Key	YEESKJGWJFYOOK-IJHYULJSSA-N

Leukotriene d Leukotriene d4

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

496.7

MW (Da)

3.43

ALogP

HBA

HBD

149.9

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

Molecule Type	Small molecule
Chirality	Single Enantiomer

Natural Product

EC50 4 meas. best 9.29

IC50 3 meas. best 9.15

Ki 3 meas. best 9.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cysteinyl leukotriene receptor 1 CHEMBL1798	Ki	9.54	9.38	0.3	2
Cavia porcellus CHEMBL369	EC50	9.29	8.85	0.5	2
Cysteinyl leukotriene receptor 1 CHEMBL1798	IC50	9.15	8.65	0.7	2
Cysteinyl leukotriene receptor 1 CHEMBL1798	EC50	9.05	9.05	0.9	1
Cysteinyl leukotriene receptor 1 CHEMBL5645	Ki	9.0	9.0	1.0	1
Cysteinyl leukotriene receptor 2 CHEMBL4330	EC50	8.36	8.36	4.4	1
ATP-binding cassette sub-family C member 2 CHEMBL2073676	IC50	5.26	5.26	5480.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cysteinyl leukotriene receptor 1	Ki	=	0.29	nM	9.54	Displacement of [3H]LTD4 from human recombinant cysteinyl leukotriene receptor 1...	23403082
Cavia porcellus	EC50	=	0.513	nM	9.29	Compound was evaluated for its activity in vitro with use of isolated guinea pig...	2878081
Cysteinyl leukotriene receptor 1	Ki	=	0.6	nM	9.22	Displacement of [3H]LTD4 from LTD4 receptor	8496700
Cysteinyl leukotriene receptor 1	IC50	=	0.7	nM	9.15	Displacement of [3H]LTD4 from human recombinant cysteinyl leukotriene receptor 1...	23403082
Cysteinyl leukotriene receptor 1	EC50	=	0.9	nM	9.05	Agonist activity at human CysLT1 receptor	34767347
Cysteinyl leukotriene receptor 1	Ki	=	1.0	nM	9.0	Compound was evaluated for its binding affinity on guinea-pig ileum	-
Cavia porcellus	EC50	=	3.92	nM	8.41	Compound was evaluated for its activity in vitro with use of isolated guinea pig...	2878081
Cysteinyl leukotriene receptor 2	EC50	=	4.4	nM	8.36	Agonist activity at human CysLT2 receptor	34767347
Cysteinyl leukotriene receptor 1	IC50	=	7.0	nM	8.15	Inhibition of human leukotriene D4 receptor	20875743
ATP-binding cassette sub-family C member 2	IC50	=	5480.0	nM	5.26	TP_TRANSPORTER: inhibition of E217betaG uptake (E217betaG: 0.055 uM) in membrane...	11306690

PubMed	DOI	Target Context	# Activities
2878081	10.1021/jm00162a010	Cavia porcellus	3
23403082	10.1016/j.bmcl.2013.01.025	Cysteinyl leukotriene receptor 1	3
8496700	10.1021/np50094a001	Cysteinyl leukotriene receptor 1	2
-	10.1016/S0960-894X(00)80009-8	Cavia porcellus	1
-	10.1016/S0960-894X(00)80009-8	Cysteinyl leukotriene receptor 1	1
19193010	10.1021/jm801389m	Multidrug resistance-associated protein 1	1
20875743	10.1016/j.bmc.2010.07.034	Cysteinyl leukotriene receptor 1	1
2172249	10.1016/s0021-9258(17)30655-5	ATP-binding cassette sub-family C member 2	1
8640791	-	Multidrug resistance-associated protein 1	1
11306690	10.1124/mol.59.5.1077	ATP-binding cassette sub-family C member 2	1
34767347	10.1021/acs.jmedchem.1c01078	Cysteinyl leukotriene receptor 1	1
34767347	10.1021/acs.jmedchem.1c01078	Cysteinyl leukotriene receptor 2	1

Data from ChEMBL 36 via Core Engine