Detailed information for compound 76935

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.565 | Formula: C28H32N2O3
  • H donors: 1 H acceptors: 2 LogP: 5.87 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCc1cc(ccc1c1ccc(c(c1)OC)OC)C(=O)N[C@@H](CCCc1cccnc1)C
  • InChi: 1S/C28H32N2O3/c1-5-8-22-17-24(12-14-25(22)23-13-15-26(32-3)27(18-23)33-4)28(31)30-20(2)9-6-10-21-11-7-16-29-19-21/h5,7,11-20H,1,6,8-10H2,2-4H3,(H,30,31)/t20-/m1/s1
  • InChiKey: VVNOIMIGCJEENZ-HXUWFJFHSA-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 platelet-activating factor receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus g-protein coupled receptor platelet-activating factor receptor 342 aa 302 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei 6-phosphogluconolactonase 0.0127 0.3479 0.3574
Treponema pallidum fructose-bisphosphate aldolase 0.0312 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 1 1
Plasmodium vivax 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0127 0.3467 0.3561
Trypanosoma brucei 6-phosphogluconate dehydrogenase, decarboxylating 0.0127 0.3467 0.3561
Brugia malayi 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0127 0.3467 0.3561
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0153 0.4379 1
Echinococcus multilocularis 6 phosphogluconolactonase 0.0127 0.3479 0.3757
Trypanosoma brucei glucosamine-6-phosphate isomerase, putative 0.0037 0.0309 0.0049
Trichomonas vaginalis glucose-6-phosphate isomerase, putative 0.0053 0.0877 0.063
Mycobacterium tuberculosis Probable 6-phosphogluconate dehydrogenase, decarboxylating Gnd2 0.0127 0.3467 0.7784
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0291 0.9258 1
Brugia malayi fructose-bisphosphate aldolase 2 0.0291 0.9258 1
Echinococcus multilocularis pyruvate kinase 0.0036 0.0264 0.0285
Chlamydia trachomatis glucose-6-phosphate isomerase 0.0053 0.0877 0.1908
Plasmodium falciparum fructose-bisphosphate aldolase 0.0291 0.9258 1
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0037 0.0309 0.0046
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0127 0.3479 0.2851
Echinococcus multilocularis pyruvate kinase 0.0036 0.0264 0.0285
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.0291 0.9258 1
Mycobacterium ulcerans 6-phosphogluconolactonase 0.0127 0.3479 0.7812
Loa Loa (eye worm) hypothetical protein 0.0036 0.0264 0.0233
Mycobacterium leprae PROBABLE 6-PHOSPHOGLUCONATE DEHYDROGENASE GND1 0.0127 0.3467 0.7784
Echinococcus multilocularis 6 phosphogluconate dehydrogenase 0.0127 0.3467 0.3745
Plasmodium vivax glucose-6-phosphate isomerase, putative 0.0053 0.0877 0.0682
Trypanosoma cruzi 6-phosphogluconolactonase, putative 0.0127 0.3479 0.3574
Echinococcus granulosus glucose 6 phosphate isomerase 0.0053 0.0877 0.0682
Mycobacterium tuberculosis Probable glucose-6-phosphate isomerase Pgi (GPI) (phosphoglucose isomerase) (phosphohexose isomerase) (phi) 0.0053 0.0877 0.149
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0291 0.9258 1
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0291 0.9258 1
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0291 0.9258 1
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.0264 0.5
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0291 0.9258 1
Chlamydia trachomatis 6-phosphogluconate dehydrogenase 0.0127 0.3467 0.9964
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.0291 0.9258 1
Toxoplasma gondii fructose-bisphosphate aldolase, putative 0.0291 0.9258 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 1 1
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0037 0.0309 0.0049
Plasmodium falciparum glucose-6-phosphate isomerase 0.0053 0.0877 0.0682
Leishmania major fructose-1,6-bisphosphate aldolase 0.0291 0.9258 1
Trypanosoma cruzi glucose-6-phosphate isomerase, glycosomal, putative 0.0053 0.0877 0.0682
Brugia malayi fructose-bisphosphate aldolase 1 0.0291 0.9258 1
Plasmodium vivax fructose 1,6-bisphosphate aldolase, putative 0.0291 0.9258 1
Trichomonas vaginalis glucose-6-phosphate isomerase, putative 0.0053 0.0877 0.063
Trypanosoma cruzi glucosamine-6-phosphate isomerase, putative 0.0037 0.0309 0.0049
Leishmania major 6-phosphogluconolactonase 0.0127 0.3479 0.3574
Mycobacterium leprae Probable glucose-6-phosphate isomerase Pgi (phosphoglucose isomerase) (phosphohexose isomerase) (PHI) 0.0053 0.0877 0.149
Mycobacterium ulcerans 6-phosphogluconate dehydrogenase 0.0127 0.3467 0.7784
Loa Loa (eye worm) phosphoglucose isomerase 0.0053 0.0877 0.0899
Schistosoma mansoni 6-phosphogluconate dehydrogenase 0.0127 0.3467 0.3561
Giardia lamblia Glucose-6-phosphate isomerase 0.0053 0.0877 0.063
Loa Loa (eye worm) 6-phosphogluconolactonase 0.0127 0.3479 0.3724
Mycobacterium ulcerans glucose-6-phosphate isomerase 0.0053 0.0877 0.149
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 1 1
Trichomonas vaginalis 3-hydroxyisobutyrate dehydrogenase, putative 0.0127 0.3467 0.329
Chlamydia trachomatis 6-phosphogluconolactonase 0.0127 0.3479 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 1 1
Plasmodium falciparum 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0127 0.3467 0.3561
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0291 0.9258 1
Toxoplasma gondii 6-phosphogluconate dehydrogenase 0.0127 0.3467 0.3561
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 1 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0037 0.0309 0.0046
Echinococcus multilocularis fructose bisphosphate aldolase class I 0.0291 0.9258 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0312 1 1
Echinococcus granulosus fructose bisphosphate aldolase class I 0.0291 0.9258 1
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0291 0.9258 1
Trichomonas vaginalis 6-phosphogluconate dehydrogenase, putative 0.0127 0.3467 0.329
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0291 0.9258 1
Trichomonas vaginalis 6-phosphogluconate dehydrogenase, putative 0.0127 0.3467 0.329
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0291 0.9258 1
Schistosoma mansoni 6-phosphogluconolactonase 0.0127 0.3479 0.3574
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0153 0.4379 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 1 1
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0264 0.0233
Giardia lamblia Glucosamine-6-phosphate deaminase 0.0037 0.0309 0.0046
Leishmania major glucosamine-6-phosphate isomerase, putative 0.0037 0.0309 0.0049
Schistosoma mansoni glucose-6-phosphate isomerase 0.0053 0.0877 0.0682
Entamoeba histolytica glucose-6-phosphate isomerase, putative 0.0053 0.0877 0.0587
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0037 0.0309 0.0049
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0291 0.9258 1
Echinococcus granulosus 6 phosphogluconolactonase 0.0127 0.3479 0.3574
Giardia lamblia Glucosamine-6-phosphate deaminase 0.0037 0.0309 0.0046
Mycobacterium ulcerans 6-phosphogluconate dehydrogenase 0.0127 0.3467 0.7784
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.0264 0.5
Trypanosoma cruzi 6-phosphogluconate dehydrogenase, decarboxylating 0.0075 0.1665 0.1557
Trypanosoma cruzi 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0127 0.3467 0.3561
Leishmania major glucose-6-phosphate isomerase 0.0053 0.0877 0.0682
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0037 0.0309 0.0046
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0291 0.9258 1
Trypanosoma cruzi 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0051 0.0812 0.0609
Mycobacterium tuberculosis Probable 6-phosphogluconolactonase DevB (6PGL) 0.009 0.218 0.4656
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0037 0.0309 0.0046
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.0264 0.5
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0264 0.0233
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0037 0.0309 0.0049
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0153 0.4379 1
Trypanosoma brucei fructose-bisphosphate aldolase, glycosomal, putative 0.0291 0.9258 1
Trypanosoma cruzi 6-phosphogluconolactonase, putative 0.0127 0.3479 0.3574
Mycobacterium leprae Probable 6-phosphogluconolactonase DevB (6PGL) 0.0127 0.3479 0.7812
Brugia malayi 6-phosphogluconolactonase family protein 0.0127 0.3479 0.3574
Loa Loa (eye worm) pgd protein 0.0127 0.3467 0.3711
Schistosoma mansoni glucosamine-6-phosphate isomerase 0.0037 0.0309 0.0049
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0312 1 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0037 0.0309 0.0046
Brugia malayi glucose phosphate isomerase a 0.0053 0.0877 0.0682
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0291 0.9258 1
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0264 0.0233
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 1 1
Giardia lamblia 6-phosphogluconate dehydrogenase, decarboxylating 0.0127 0.3467 0.329
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0877 0.0899
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0291 0.9258 1
Trypanosoma cruzi glucosamine-6-phosphate isomerase, putative 0.0037 0.0309 0.0049
Schistosoma mansoni transcription initiation factor iia (tfiia) gamma chain 0.0051 0.0812 0.0609
Toxoplasma gondii glucose-6-phosphate isomerase GPI 0.0053 0.0877 0.0682
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0291 0.9258 1
Mycobacterium tuberculosis Probable 6-phosphogluconate dehydrogenase Gnd1 0.0127 0.3467 0.7784
Echinococcus granulosus 6 phosphogluconate dehydrogenase 0.0127 0.3467 0.3561
Schistosoma mansoni 6-phosphogluconolactonase 0.0127 0.3479 0.3574
Trypanosoma brucei glucose-6-phosphate isomerase, glycosomal 0.0053 0.0877 0.0682
Trypanosoma cruzi glucose-6-phosphate isomerase, glycosomal, putative 0.0053 0.0877 0.0682
Echinococcus multilocularis glucose 6 phosphate isomerase 0.0053 0.0877 0.0948
Treponema pallidum 6-phosphogluconate dehydrogenase 0.0127 0.3467 0.2839
Toxoplasma gondii 6-phosphogluconate dehydrogenase 0.0127 0.3467 0.3561
Leishmania major 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0127 0.3467 0.3561

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 80 nM Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]-PAF as radioligand. ChEMBL. 2754708
IC50 (binding) = 80 nM Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]-PAF as radioligand. ChEMBL. 2754708
ID50 (functional) = 0.33 mg kg-1 50% inhibitory dose in a guinea pig bronchoconstriction assay of intravenous administration ChEMBL. 2754708
ID50 (functional) = 24 mg kg-1 50% inhibitory dose in a guinea pig bronchoconstriction assay through per oral administration ChEMBL. 2754708
Inhibition (functional) = 26 % Platelet-activating factor-antagonist activity was assessed in guinea pig bronchoconstriction assay through peroral administration at a dose of 50 mg/kg at 6 hr ChEMBL. 2754708
Inhibition (functional) = 80 % Platelet-activating factor-antagonist activity in guinea pig bronchoconstriction assay through intravenous injection at the dose of 1 mg/Kg. ChEMBL. 2754708
Inhibition (functional) = 80 % Platelet-activating factor-antagonist activity in guinea pig bronchoconstriction assay through intravenous injection at the dose of 1 mg/Kg. ChEMBL. 2754708
Inhibition (functional) = 93 % Platelet-activating factor-antagonist activity was assessed in guinea pig bronchoconstriction assay through peroral administration at a dose of 50 mg/kg at 2 hr ChEMBL. 2754708

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.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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