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Compound Detail

CHEMBL88337

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CCc1cc(C(C)=O)c(O)cc1OCCCOc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88337
Phase Preclinical
Structure Type MOL
InChI Key HGMXXGVRUCAMMK-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

548.5
MW (Da)
4.98
ALogP
8
HBA
3
HBD
160.6
PSA (Ų)
0.13
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28O10
MW 548.54
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness 0.34

Activity Summary

IC50 4 meas. best 8.4
Ki 4 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leukotriene B4 receptor
CHEMBL2095160
 Ki 8.92 8.66 1.2 2
Leukotriene B4 receptor 1
CHEMBL3911
 Ki 8.92 8.66 1.2 2
Leukotriene B4 receptor 1
CHEMBL3911
 IC50 8.4 8.4 4.0 1
Leukotriene B4 receptor
CHEMBL2095160
 IC50 7.33 7.33 47.0 2
Homo sapiens
CHEMBL372
 IC50 7.33 7.33 47.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukotriene B4 receptor 1 Ki = 1.2 nM 8.92 Tested for inhibition of specific binding of [3H]LTB4 to guinea pig lung membran... 8254628
Leukotriene B4 receptor Ki = 1.2 nM 8.92 Binding affinity towards Leukotriene B4 receptor guinea pig lung membrane using ... 7473568
Leukotriene B4 receptor 1 IC50 = 4.0 nM 8.4 Compound was tested for inhibitory activity against human neutrophil LTB4 recept... 8709092
Leukotriene B4 receptor 1 Ki = 4.0 nM 8.4 Tested for inhibition of specific binding of [3H]LTB4 to human neutrophil expres... 8254628
Leukotriene B4 receptor Ki = 4.0 nM 8.4 Binding affinity towards human LTB4 receptor measured as inhibition of binding o... 7473568
Homo sapiens IC50 = 47.0 nM 7.33 Compound was tested in vitro inhibitory activity against human neutrophil CD11b/... 8709092
Leukotriene B4 receptor IC50 = 47.0 nM 7.33 Inhibition of LTB4-induced up-regulation of human neutrophil CD11b/CD18 integrin 8254628
Leukotriene B4 receptor IC50 = 47.0 nM 7.33 Inhibition of LTB4 induced expression of human neutrophil integrin CD11b/CD18. 7473568

Literature References

PubMed DOI Target Context # Activities
7473568 10.1021/jm00022a006 Leukotriene B4 receptor 3
8254628 10.1021/jm00076a030 Leukotriene B4 receptor 1 2
8709092 10.1021/jm960088k Leukotriene B4 receptor 1 1
8709092 10.1021/jm960088k Homo sapiens 1
8254628 10.1021/jm00076a030 Leukotriene B4 receptor 1

Data from ChEMBL 36 via Core Engine