Detailed information for compound 917274

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.522 | Formula: C24H32N2O4
  • H donors: 0 H acceptors: 1 LogP: 4.2 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC(c1ccc(c(c1)OC)OC)CCCN(CCc1ccc(c(c1)OC)OC)C
  • InChi: 1S/C24H32N2O4/c1-26(14-12-18-8-10-21(27-2)23(15-18)29-4)13-6-7-20(17-25)19-9-11-22(28-3)24(16-19)30-5/h8-11,15-16,20H,6-7,12-14H2,1-5H3
  • InChiKey: FODDOFHUTVJMSE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 cruzi cysteine peptidase, Clan CD, family C13, putative 0.0248 0.2179 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.1068 1 1
Schistosoma mansoni rab6-interacting 0.0038 0.0179 0.0179
Treponema pallidum fructose-bisphosphate aldolase 0.0223 0.1939 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0223 0.1939 0.1939
Trichomonas vaginalis chromobox protein, putative 0.0022 0.0025 0.0025
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.1068 1 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0025 0.0056 0.0056
Brugia malayi hypothetical protein 0.0038 0.0179 0.0179
Loa Loa (eye worm) heterochromatin protein 1 0.0036 0.0163 0.0163
Entamoeba histolytica GPI-anchor transamidase, putative 0.0248 0.2179 1
Trichomonas vaginalis chromobox protein, putative 0.0022 0.0025 0.0025
Loa Loa (eye worm) hypothetical protein 0.0124 0.0994 0.0994
Schistosoma mansoni hemoglobinase (C13 family) 0.1068 1 1
Echinococcus granulosus chromobox protein 1 0.0036 0.0163 0.0501
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.1068 1 1
Leishmania major GPI-anchor transamidase subunit 8 (GPI8), putative 0.0248 0.2179 1
Echinococcus multilocularis tumor protein p63 0.0177 0.15 0.3889
Echinococcus multilocularis GPI anchor transamidase 0.0248 0.2179 0.5649
Echinococcus granulosus RUN 0.0038 0.0179 0.0551
Loa Loa (eye worm) hypothetical protein 0.0026 0.0062 0.0062
Schistosoma mansoni polycystin 1-related 0.0038 0.0179 0.0179
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0223 0.1939 0.1939
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0223 0.1939 0.8897
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0424 0.3857 1
Schistosoma mansoni rab6-interacting 0.0038 0.0179 0.0179
Brugia malayi Heterochromatin protein 1 0.0036 0.0163 0.0163
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0109 0.0853 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0022 0.0025 0.0015
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0223 0.1939 0.1939
Echinococcus granulosus lipoxygenase domain containing protein 0.0038 0.0179 0.0551
Brugia malayi GPI-anchor transamidase 0.0248 0.2179 0.2179
Echinococcus granulosus chromobox protein 1 0.0036 0.0163 0.0501
Echinococcus granulosus geminin 0.0244 0.2142 0.6581
Echinococcus multilocularis geminin 0.0244 0.2142 0.5554
Schistosoma mansoni hypothetical protein 0.0038 0.0179 0.0179
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0109 0.0853 0.5
Schistosoma mansoni lipoxygenase 0.0159 0.1335 0.1335
Schistosoma mansoni loxhd1 0.0038 0.0179 0.0179
Brugia malayi hypothetical protein 0.0038 0.0179 0.0179
Echinococcus multilocularis lipoxygenase domain containing protein 0.0038 0.0179 0.0465
Onchocerca volvulus 0.0025 0.0056 0.0046
Echinococcus granulosus microtubule associated protein 2 0.0361 0.3255 1
Echinococcus granulosus survival motor neuron protein 1 0.0124 0.0994 0.3055
Onchocerca volvulus 0.0038 0.0179 0.0169
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0223 0.1939 0.1939
Echinococcus granulosus Polycystic kidney disease protein 0.0038 0.0179 0.0551
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.1068 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0361 0.3255 0.8439
Loa Loa (eye worm) hypothetical protein 0.0038 0.0179 0.0179
Plasmodium vivax GPI-anchor transamidase, putative 0.0248 0.2179 1
Trypanosoma brucei GPI-anchor transamidase subunit 8 (GPI8) 0.0248 0.2179 1
Onchocerca volvulus 0.0038 0.0179 0.0169
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0223 0.1939 0.8897
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0011 0.0011
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0228 0.1989 0.6112
Onchocerca volvulus 0.0026 0.0062 0.0052
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0223 0.1939 0.1939
Brugia malayi hypothetical protein 0.0124 0.0994 0.0994
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0248 0.2179 0.2179
Schistosoma mansoni hypothetical protein 0.082 0.7637 0.7637
Loa Loa (eye worm) hypothetical protein 0.0038 0.0179 0.0179
Toxoplasma gondii peptidase c13 family protein 0.0248 0.2179 1
Trichomonas vaginalis chromobox protein, putative 0.0036 0.0163 0.0163
Plasmodium falciparum GPI-anchor transamidase, putative 0.0248 0.2179 1
Loa Loa (eye worm) peptidase C13 family protein 0.1068 1 1
Echinococcus multilocularis chromobox protein 1 0.0036 0.0163 0.0423
Schistosoma mansoni hypothetical protein 0.0244 0.2142 0.2142
Echinococcus multilocularis survival motor neuron protein 1 0.0124 0.0994 0.2578
Loa Loa (eye worm) doublecortin family protein 0.0038 0.0179 0.0179
Schistosoma mansoni hemoglobinase (C13 family) 0.1068 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0223 0.1939 0.1939
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0019 0 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0228 0.1989 0.5157
Schistosoma mansoni hypothetical protein 0.0244 0.2142 0.2142
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.1068 1 1
Schistosoma mansoni survival motor neuron protein 0.0025 0.0056 0.0056
Echinococcus granulosus GPI anchor transamidase 0.0248 0.2179 0.6694
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.1068 1 1
Schistosoma mansoni cellular tumor antigen P53 0.0026 0.0062 0.0062
Echinococcus multilocularis Polycystic kidney disease protein 0.0038 0.0179 0.0465
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0223 0.1939 0.1939
Schistosoma mansoni glycosylphosphatidylinositol:protein transamidase (C13 family) 0.0248 0.2179 0.2179
Brugia malayi Doublecortin family protein 0.0038 0.0179 0.0179
Echinococcus multilocularis lipoxygenase domain containing protein 0.0038 0.0179 0.0465
Echinococcus multilocularis chromobox protein 1 0.0036 0.0163 0.0423
Echinococcus granulosus lipoxygenase domain containing protein 0.0038 0.0179 0.0551
Giardia lamblia GPI-anchor transamidase, putative 0.0248 0.2179 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0248 0.2179 0.2179
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0109 0.0853 0.5
Schistosoma mansoni chromobox protein 0.0036 0.0163 0.0163
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0248 0.2179 0.2179
Schistosoma mansoni microtubule-associated protein tau 0.0361 0.3255 0.3255
Schistosoma mansoni lipoxygenase 0.0228 0.1989 0.1989
Loa Loa (eye worm) hypothetical protein 0.002 0.0011 0.0011
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0011 0.0011
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0223 0.1939 0.1939
Schistosoma mansoni hypothetical protein 0.0025 0.0056 0.0056
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.1068 1 1
Onchocerca volvulus Legumain homolog 0.1068 1 1
Loa Loa (eye worm) hypothetical protein 0.0248 0.2179 0.2179
Echinococcus granulosus tumor protein p63 0.0177 0.15 0.4608
Trichomonas vaginalis chromobox protein, putative 0.0036 0.0163 0.0163
Brugia malayi chromobox protein homolog 3 0.002 0.0011 0.0011
Echinococcus multilocularis RUN 0.0038 0.0179 0.0465
Schistosoma mansoni family C13 non-peptidase homologue (C13 family) 0.1068 1 1
Schistosoma mansoni chromobox protein 0.0036 0.0163 0.0163

Activities

Activity type Activity value Assay description Source Reference
FC (binding) = 2 Inhibition of multidrug resistance efflux pump Rv1258c in Mycobacterium tuberculosis H37Rv assessed as reduction in rifampicin MIC99 by MABA method ChEMBL. 24894561
FICI (binding) = 1 Inhibition of multidrug resistance efflux pump Rv1258c in Mycobacterium tuberculosis H37Rv assessed as potentiation of rifampicin-induced antimycobacterial activity by MABA method based Chequerboard synergy assay ChEMBL. 24894561
MIC99 (binding) = 0.0042 uM Inhibition of multidrug resistance efflux pump Rv1258c in Mycobacterium tuberculosis H37Rv assessed as rifampicin MIC99 by MABA method ChEMBL. 24894561
MIC99 (functional) = 1000 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv by MABA method ChEMBL. 24894561

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

No literature references available for this target.

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