Detailed information for compound 1099534

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 504.581 | Formula: C29H35F3O4
  • H donors: 1 H acceptors: 2 LogP: 9.18 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCC/C(=C\c1cc(OCCC2CCCCC2)ccc1OCc1ccc(cc1)C(F)(F)F)/C(=O)O
  • InChi: 1S/C29H35F3O4/c1-2-3-9-23(28(33)34)18-24-19-26(35-17-16-21-7-5-4-6-8-21)14-15-27(24)36-20-22-10-12-25(13-11-22)29(30,31)32/h10-15,18-19,21H,2-9,16-17,20H2,1H3,(H,33,34)/b23-18+
  • InChiKey: QPKAYINZLBQUEJ-PTGBLXJZSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prostaglandin E synthase Starlite/ChEMBL References
Homo sapiens arachidonate 5-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00799 glutathione S-transferase [EC2.5.1.18], putative Get druggable targets OG5_131112 All targets in OG5_131112
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00799 glutathione S-transferase [EC2.5.1.18], putative Get druggable targets OG5_131112 All targets in OG5_131112
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member Get druggable targets OG5_131112 All targets in OG5_131112
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0215 0.3263 1
Toxoplasma gondii IMP dehydrogenas 0.0215 0.3263 1
Schistosoma mansoni hypothetical protein 0.0165 0.238 0.238
Brugia malayi beta-lactamase family protein 0.0035 0.0043 0.0132
Loa Loa (eye worm) GMP reductase 0.0089 0.1011 0.3099
Loa Loa (eye worm) hypothetical protein 0.0104 0.1275 0.3907
Echinococcus granulosus tar DNA binding protein 0.0062 0.052 0.1594
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0215 0.3263 1
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0215 0.3263 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0215 0.3263 1
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0215 0.3263 1
Echinococcus multilocularis geminin 0.0165 0.238 0.7294
Loa Loa (eye worm) IMP dehydrogenase 1 0.0215 0.3263 1
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0215 0.3263 1
Brugia malayi TAR-binding protein 0.0062 0.052 0.1594
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0059 1
Brugia malayi beta-lactamase 0.0035 0.0043 0.0132
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.3455 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.052 0.052
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0202 0.3034 0.5
Toxoplasma gondii MAPEG family protein 0.0135 0.1837 0.5571
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0215 0.3263 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0104 0.1275 0.3907
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0215 0.3263 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0059 0.5
Brugia malayi RNA binding protein 0.0062 0.052 0.1594
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.1968 0.603
Loa Loa (eye worm) hypothetical protein 0.0035 0.0043 0.0132
Loa Loa (eye worm) beta-lactamase 0.0035 0.0043 0.0132
Schistosoma mansoni lipoxygenase 0.0142 0.1968 0.1968
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0043 0.0132
Echinococcus multilocularis tar DNA binding protein 0.0062 0.052 0.1594
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0215 0.3263 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0685 0.2098
Loa Loa (eye worm) hypothetical protein 0.0035 0.0043 0.0132
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0059 1
Loa Loa (eye worm) inositol-1 0.0036 0.0059 0.0182
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0089 0.1011 0.3099
Schistosoma mansoni tar DNA-binding protein 0.0062 0.052 0.052
Leishmania major guanosine monophosphate reductase 0.0215 0.3263 1
Schistosoma mansoni lipoxygenase 0.01 0.1198 0.1198
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0059 0.0051
Loa Loa (eye worm) hypothetical protein 0.0035 0.0043 0.0132
Brugia malayi GMP reductase 0.0089 0.1011 0.3099
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0059 0.0051
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0059 0.0051
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0043 0.0043
Schistosoma mansoni inositol monophosphatase 0.0036 0.0059 0.0059
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0104 0.1275 0.3907
Loa Loa (eye worm) RNA binding protein 0.0062 0.052 0.1594
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0104 0.1275 0.3907
Trypanosoma brucei GMP reductase 0.0215 0.3263 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.0059 0.0059
Onchocerca volvulus Putative GMP reductase 0.0089 0.1011 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.052 0.052
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0059 0.0051
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0059 1
Brugia malayi beta-lactamase family protein 0.0035 0.0043 0.0132
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0202 0.3034 1
Schistosoma mansoni microsomal glutathione s-transferase 0.0135 0.1837 0.1837
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0059 0.0182
Trypanosoma cruzi GMP reductase 0.0215 0.3263 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0043 0.0132
Brugia malayi Inositol-1 0.0036 0.0059 0.0182
Schistosoma mansoni hypothetical protein 0.0165 0.238 0.238
Schistosoma mansoni hypothetical protein 0.0071 0.0685 0.0685
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.1968 0.603
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0059 0.0051
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0043 0.0132
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0043 0.0043
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0089 0.1011 0.3099
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.052 0.1594
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0043 0.0132
Schistosoma mansoni tar DNA-binding protein 0.0062 0.052 0.052
Mycobacterium leprae PROBABLE INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE GUAB1(IMP DEHYDROGENASE) (IMPDH) (IMPD) 0.0102 0.124 0.3717
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0059 0.0182
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0135 0.1837 0.5629
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0215 0.3263 0.3263
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0059 0.0051
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.052 0.1594
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0113 0.1433 0.4074
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0113 0.1433 0.4317
Echinococcus granulosus microsomal glutathione S transferase 3 0.0135 0.1837 0.5629
Loa Loa (eye worm) hypothetical protein 0.0035 0.0043 0.0132
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0215 0.3263 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0043 0.0132
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0202 0.3034 0.9289
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0215 0.3263 0.9438
Schistosoma mansoni tar DNA-binding protein 0.0062 0.052 0.052
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0102 0.124 0.3717
Loa Loa (eye worm) TAR-binding protein 0.0062 0.052 0.1594
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.0685 0.2098
Leishmania major inosine-5-monophosphate dehydrogenase 0.0215 0.3263 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0043 0.0132
Trypanosoma cruzi GMP reductase 0.0215 0.3263 1
Echinococcus granulosus geminin 0.0165 0.238 0.7294

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Modulation of human PPARalpha-LBD expressed in african green monkey COS7 cells co-transfected with Gal4 assessed as activation of transactivation activity at 10 uM by luciferase assay ChEMBL. 21873070
Activity (binding) Modulation of human PPARdelta-LBD expressed in african green monkey COS7 cells co-transfected with Gal4 assessed as activation of transactivation activity at 10 uM by luciferase assay ChEMBL. 21873070
Activity (binding) = 27 % Modulation of human PPARgamma-LBD expressed in african green monkey COS7 cells co-transfected with Gal4 assessed as activation of transactivation activity at 10 uM by luciferase assay ChEMBL. 21873070
Activity (binding) = 55.5 % Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid assessed as remaining activity at 10 uM after 5 to 10 mins by HPLC analysis ChEMBL. 21591611
Activity (binding) = 74 % Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as residual activity by measuring reduction of PGE2 formation from PGH2 at 10 uM after 15 mins by RP-HPLC analysis ChEMBL. 21591611
Activity (binding) = 92.3 % Inhibition of ovine COX-1 assessed as residual activity by measuring formation of 12-HHT from arachidonic acid at 10 uM by HPLC analysis ChEMBL. 21873070
Activity (binding) = 92.3 % Inhibition of ovine COX-1 mediated formation of 12-HHT from arachidonic acid assessed as remaining activity at 10 uM after 5 mins by HPLC analysis ChEMBL. 21591611
Activity (binding) = 106.1 % Inhibition of human recombinant COX-2 assessed as residual activity by measuring formation of 12-HHT from arachidonic acid at 10 uM by HPLC analysis ChEMBL. 21873070
Activity (binding) = 106.1 % Inhibition of human recombinant COX-2 mediated formation of 12-HHT from arachidonic acid assessed as remaining activity at 10 uM after 5 mins by HPLC analysis ChEMBL. 21591611
IC50 (binding) = 0.4 uM Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated human PMNL incubated 10 mins prior to fMLP challenge ChEMBL. 21591611
IC50 (binding) = 10 uM Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis ChEMBL. 21591611
IC50 (binding) > 10 uM Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis ChEMBL. 21591611

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

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