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Compound Detail

CHEMBL49302

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COc1ccc(/C=C/CCCCOc2ccc(C(=O)c3cccc(C(=O)O)c3)cc2CCC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49302
Phase Preclinical
Structure Type MOL
InChI Key SYZSSLLFRVDRHL-QPJJXVBHSA-N
5
Targets
21
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
5.90
ALogP
5
HBA
2
HBD
110.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H30O7
MW 502.56
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.17

Activity Summary

IC50 17 meas. best 8.72
Ki 4 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leukotriene B4 receptor 1
CHEMBL3911
 IC50 8.72 8.0262 1.9 13
Homo sapiens
CHEMBL372
 IC50 8.22 6.8133 6.0 3
Leukotriene B4 receptor 1
CHEMBL3911
 Ki 8.11 7.275 7.8 2
Leukotriene B4 receptor
CHEMBL2095160
 Ki 7.96 7.96 11.0 1
Cavia porcellus
CHEMBL369
 IC50 7.13 7.13 74.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.71 5.71 1958.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukotriene B4 receptor 1 IC50 = 1.9 nM 8.72 Inhibition of binding of [3H]LTB4 to receptor on nonradioactive LTB4 8389876
Leukotriene B4 receptor 1 IC50 = 2.0 nM 8.7 Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig sple... 1333012
Leukotriene B4 receptor 1 IC50 = 2.0 nM 8.7 Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig sple... 1333011
Leukotriene B4 receptor 1 IC50 = 3.5 nM 8.46 Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorp... 1333012
Leukotriene B4 receptor 1 IC50 = 3.5 nM 8.46 Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the human polymorph... 1333011
Homo sapiens IC50 = 6.0 nM 8.22 Compound was tested in vitro for inhibitory activity against human neutrophil ch... 8709092
Leukotriene B4 receptor 1 Ki = 7.8 nM 8.11 Compound was evaluated for inhibition of binding of [3H]LTB4 to LTB4 receptor in... -
Leukotriene B4 receptor Ki = 11.0 nM 7.96 Inhibition of leukotriene B4 (LTB4) binding to its receptor on intact human neut... -
Leukotriene B4 receptor 1 IC50 = 12.0 nM 7.92 Binding affinity to leukotriene B4 receptor on intact human PMNs by displacing r... 7932560
Leukotriene B4 receptor 1 IC50 = 12.0 nM 7.92 Inhibitory concentration against leukotriene receptor B4 (LTB4) in human polymor... 8410983
Leukotriene B4 receptor 1 IC50 = 12.0 nM 7.92 Antagonistic activity against human polymorphonuclear (PMN) LTB4 receptor 1331462
Leukotriene B4 receptor 1 IC50 = 13.0 nM 7.89 In vitro antagonistic activity towards LTB4 receptor was evaluated by inhibition... -
Leukotriene B4 receptor 1 IC50 = 13.0 nM 7.89 Compound was tested for inhibitory activity against human neutrophil LTB4 recept... 8709092
Leukotriene B4 receptor 1 IC50 = 13.2 nM 7.88 Inhibition of specific binding of [3H]LTB4 to Leukotriene B4 receptor in human n... 2170648
Leukotriene B4 receptor 1 IC50 = 13.2 nM 7.88 Inhibition of specific binding of [3H]LTB4 ( 0.1 nM) to LTB4 receptor on intact ... 8389876
Cavia porcellus IC50 = 74.0 nM 7.13 Compound was tested in vitro for inhibitory activity against guinea pig neutroph... 8709092
Homo sapiens IC50 = 100.0 nM 7.0 Compound was tested in vitro for inhibitory activity against human neutrophil ag... 8709092
Leukotriene B4 receptor 1 Ki = 360.0 nM 6.44 Binding affinity against Leukotriene B4 receptor on intact differentiated U-937 ... 8230123
Leukotriene B4 receptor 1 IC50 = 1000.0 nM 6.0 Inhibition of LTB4-induced elastase release in human polymorphonuclear leukocyte... 1333012
D(3) dopamine receptor Ki = 1958.39 nM 5.71 PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentratio... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724696 U2OS 24
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 Fibroblast 9
- 10.6019/CHEMBL4689842 U2OS 7
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5
- 10.6019/CHEMBL5209801 Apelin receptor 5
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
2170648 10.1021/jm00172a020 Leukotriene B4 receptor 4
1333012 10.1021/jm00101a008 Leukotriene B4 receptor 1 3
8389876 10.1021/jm00064a006 Leukotriene B4 receptor 1 3
1333011 10.1021/jm00101a007 Leukotriene B4 receptor 1 2

Data from ChEMBL 36 via Core Engine