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Compound Detail

CHEMBL3290441

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COc1cc(/C=C/c2cc(/C=C/c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3290441
Phase Preclinical
Structure Type MOL
InChI Key QDPLDWHKADLDOC-UTLPMFLDSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
7.20
ALogP
5
HBA
3
HBD
87.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H36N2O4
MW 500.64
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.59

Activity Summary

IC50 13 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 7.89 7.354 13.0 5
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 7.89 7.89 13.0 2
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.89 7.89 13.0 2
Polyunsaturated fatty acid lipoxygenase ALOX15
CHEMBL2903
 IC50 7.89 7.89 13.0 1
Prostaglandin E synthase
CHEMBL5658
 IC50 7.89 7.89 13.0 1
Monocyte
CHEMBL614076
 IC50 7.89 7.89 13.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 13.0 nM 7.89 Inhibition of 5-LO-mediated LTB4 formation in LPS-stimulated human monocytes pre... 24920381
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 13.0 nM 7.89 Inhibition of 5-LO-mediated 5-HETE formation in LPS-stimulated human monocytes p... 24920381
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 13.0 nM 7.89 Inhibition of 5-LO-mediated 5,12-DiHETE formation in LPS-stimulated human monocy... 24920381
Prostaglandin E synthase IC50 = 13.0 nM 7.89 Inhibition of mPGES1-mediated PGE2 formation in LPS-stimulated human monocytes p... 24920381
Prostaglandin G/H synthase 1 IC50 = 13.0 nM 7.89 Inhibition of COX1-mediated PGF2alpha formation in LPS-stimulated human monocyte... 24920381
Prostaglandin G/H synthase 1 IC50 = 13.0 nM 7.89 Inhibition of COX1-mediated PGD2 formation in LPS-stimulated human monocytes pre... 24920381
Prostaglandin G/H synthase 2 IC50 = 13.0 nM 7.89 Inhibition of COX2-mediated PGF2alpha formation in LPS-stimulated human monocyte... 24920381
Prostaglandin G/H synthase 2 IC50 = 13.0 nM 7.89 Inhibition of COX2-mediated PGD2 formation in LPS-stimulated human monocytes pre... 24920381
Monocyte IC50 = 13.0 nM 7.89 Inhibition of thromboxane B2 formation in LPS-stimulated human monocytes preincu... 24920381
Monocyte IC50 = 13.0 nM 7.89 Inhibition of 11-HETE formation in LPS-stimulated human monocytes preincubated f... 24920381
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 13.0 nM 7.89 Inhibition of 15-LO-mediated 15-HETE formation in LPS-stimulated human monocytes... 24920381
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 100.0 nM 7.0 Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) us... 24920381
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 800.0 nM 6.1 Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate prei... 24920381

Literature References

PubMed DOI Target Context # Activities
24920381 10.1021/jm500308c Polyunsaturated fatty acid 5-lipoxygenase 8
24920381 10.1021/jm500308c Mus musculus 4
24920381 10.1021/jm500308c Prostaglandin G/H synthase 1 4
24920381 10.1021/jm500308c Prostaglandin G/H synthase 2 3
32920425 10.1016/j.ejmech.2020.112798 Unchecked 3
24920381 10.1021/jm500308c Prostaglandin E synthase 2
24920381 10.1021/jm500308c Monocyte 2
24920381 10.1021/jm500308c Polyunsaturated fatty acid lipoxygenase ALOX15 2
24920381 10.1021/jm500308c Polyunsaturated fatty acid lipoxygenase ALOX12 1
24920381 10.1021/jm500308c Radical scavenging activity 1
24920381 10.1021/jm500308c Nuclear factor NF-kappa-B complex 1
24920381 10.1021/jm500308c Signal transducer and activator of transcription 3 1
24920381 10.1021/jm500308c LNCaP 1
24920381 10.1021/jm500308c PBMC 1
24920381 10.1021/jm500308c No relevant target 1
24920381 10.1021/jm500308c Nuclear factor erythroid 2-related factor 2 1

Data from ChEMBL 36 via Core Engine