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Compound Detail

CHEMBL328712

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CN(CCc1ccccc1)C(=O)Cc1cc(C(=O)O)cc2c(OCc3ccccc3)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328712
Phase Preclinical
Structure Type MOL
InChI Key VPJQGXIZXVPFOC-UHFFFAOYSA-N
2
Targets
13
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
5.36
ALogP
3
HBA
1
HBD
66.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27NO4
MW 453.54
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.50

Activity Summary

IC50 8 meas. best 9.44
Ki 5 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leukotriene B4 receptor 1
CHEMBL3911
 Ki 9.85 8.9875 0.1 4
Leukotriene B4 receptor
CHEMBL2095160
 IC50 9.44 9.07 0.4 3
Leukotriene B4 receptor 1
CHEMBL3911
 IC50 9.44 8.65 0.4 5
Leukotriene B4 receptor
CHEMBL2095160
 Ki 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukotriene B4 receptor 1 Ki = 0.14 nM 9.85 Affinity for guinea pig PMN LTB-4 receptors. 1331462
Leukotriene B4 receptor IC50 = 0.36 nM 9.44 Binding affinity for Leukotriene B4 receptor of guinea pig spleen membranes 8809163
Leukotriene B4 receptor IC50 = 0.36 nM 9.44 LTB4 receptor binding from radioligand binding assay using guinea pig spleen cel... 8809164
Leukotriene B4 receptor 1 IC50 = 0.36 nM 9.44 Antagonistic activity against LTB4 receptor using guinea pig (GP) spleen cell me... 1331462
Leukotriene B4 receptor 1 IC50 = 0.8 nM 9.1 Concentration inhibiting 1 nM LTB4-induced aggregation in GP polymorphonuclear (... 1331462
Leukotriene B4 receptor 1 Ki = 2.0 nM 8.7 Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement... 7932560
Leukotriene B4 receptor 1 Ki = 2.0 nM 8.7 Binding affinity against LTB4 receptors in human PMNs using [3H]LTB4 as radiolig... 8410983
Leukotriene B4 receptor 1 Ki = 2.0 nM 8.7 Affinity for human PMN LTB-4 receptors. 1331462
Leukotriene B4 receptor Ki = 2.0 nM 8.7 Antagonist activity against LTB4 receptor (unknown origin) assessed as inhibitio... 37043995
Leukotriene B4 receptor 1 IC50 = 4.7 nM 8.33 Compound tested for binding affinity against Leukotriene B4 receptor using radio... 8809163
Leukotriene B4 receptor IC50 = 4.7 nM 8.33 LTB4 receptor binding from radioligand binding assay using human intact neutroph... 8809164
Leukotriene B4 receptor 1 IC50 = 4.7 nM 8.33 Concentration inhibiting the binding of [3H]LTB4 to human whole cell neutrophils 1331462
Leukotriene B4 receptor 1 IC50 = 9.0 nM 8.05 Antagonistic activity against monkey neutrophil LTB4 receptor 2 min after an iv ... 1331462

Literature References

PubMed DOI Target Context # Activities
1331462 10.1021/jm00100a034 Leukotriene B4 receptor 1 7
8809164 10.1021/jm950699x Leukotriene B4 receptor 2
1331462 10.1021/jm00100a034 Unchecked 2
7932560 10.1021/jm00046a017 Leukotriene B4 receptor 1 1
8809163 10.1021/jm9506985 Leukotriene B4 receptor 1
8809163 10.1021/jm9506985 Leukotriene B4 receptor 1 1
8410983 10.1021/jm00070a015 Leukotriene B4 receptor 1 1
37043995 10.1016/j.ejmech.2023.115332 Leukotriene B4 receptor 1

Data from ChEMBL 36 via Core Engine