Detailed information for compound 1666099

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.503 | Formula: C25H29NO3
  • H donors: 0 H acceptors: 1 LogP: 5.44 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(c1ccc(cc1)/C=C/C(=O)c1ccc(c2c1OC(C)(C)C=C2)OC)CC
  • InChi: 1S/C25H29NO3/c1-6-26(7-2)19-11-8-18(9-12-19)10-14-22(27)20-13-15-23(28-5)21-16-17-25(3,4)29-24(20)21/h8-17H,6-7H2,1-5H3/b14-10+
  • InChiKey: LDUBITXKELNBHY-GXDHUFHOSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.2834 1
Onchocerca volvulus 0.034 1 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0064 0.1446 0.1575
Toxoplasma gondii thioredoxin reductase 0.0049 0.0993 0.6871
Echinococcus multilocularis 0.0064 0.1446 0.1575
Plasmodium falciparum glutathione reductase 0.0049 0.0993 0.6871
Brugia malayi 6-phosphofructokinase 0.0109 0.2834 0.2834
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0064 0.1446 1
Plasmodium vivax hypothetical protein, conserved 0.0064 0.1446 1
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0294 0.1039
Trypanosoma cruzi UDP-galactopyranose mutase 0.0064 0.1446 0.5101
Echinococcus multilocularis thioredoxin glutathione reductase 0.0049 0.0993 0.1082
Echinococcus multilocularis protoporphyrinogen oxidase 0.0064 0.1446 0.1575
Trypanosoma brucei trypanothione reductase 0.0049 0.0993 0.3505
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0284 0.1001
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0284 0.1001
Toxoplasma gondii SWIRM domain-containing protein 0.0027 0.0294 0.2036
Echinococcus granulosus lysine specific histone demethylase 1A 0.0064 0.1446 0.1575
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0381 0.1345
Toxoplasma gondii histone lysine-specific demethylase 0.0064 0.1446 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.1446 0.1196
Plasmodium vivax glutathione reductase, putative 0.0049 0.0993 0.6871
Loa Loa (eye worm) hypothetical protein 0.0314 0.9179 0.9155
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0049 0.0993 0.2985
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0314 0.9179 1
Leishmania major UDP-galactopyranose mutase 0.0064 0.1446 0.5101
Echinococcus granulosus lysine specific histone demethylase 1A 0.0314 0.9179 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0109 0.2834 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0112 0.2941 0.8837
Mycobacterium ulcerans 6-phosphofructokinase 0.0109 0.2834 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0294 0.0011
Schistosoma mansoni SWI/SNF complex-related 0.0027 0.0294 0.0321
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.2834 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0125 0.3327 1
Loa Loa (eye worm) thioredoxin reductase 0.0049 0.0993 0.073
Loa Loa (eye worm) 6-phosphofructokinase 0.0109 0.2834 0.2625
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0109 0.2834 1
Toxoplasma gondii phosphofructokinase PFKII 0.0029 0.0381 0.2637
Toxoplasma gondii 6-phosphofructokinase 0.0029 0.0381 0.2637
Brugia malayi phosphofructokinase 0.0109 0.2834 0.2834
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0125 0.3327 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0029 0.0381 0.2637
Brugia malayi Thioredoxin reductase 0.0049 0.0993 0.0993
Brugia malayi 6-phosphofructokinase 0.0109 0.2834 0.2834
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.2834 1
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0381 0.1345
Leishmania major ATP-dependent phosphofructokinase 0.0109 0.2834 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.3311 0.3116
Mycobacterium tuberculosis Probable reductase 0.0112 0.2941 0.8837
Brugia malayi SWIRM domain containing protein 0.0027 0.0294 0.0294
Loa Loa (eye worm) phosphofructokinase 0.0109 0.2834 0.2625
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0064 0.1446 1
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0029 0.0381 0.0342
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0064 0.1446 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0125 0.3327 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0029 0.0381 0.2637
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0064 0.1446 0.5101
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0112 0.2941 0.8837
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0294 0.1039
Leishmania major trypanothione reductase 0.0049 0.0993 0.3505
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0112 0.2941 0.8837
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0109 0.2834 0.7377
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0381 0.1345
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0029 0.0381 0.1345
Mycobacterium tuberculosis Possible oxidoreductase 0.0064 0.1446 0.4344
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0284 0.1962
Entamoeba histolytica phosphofructokinase, putative 0.0109 0.2834 1
Echinococcus multilocularis SWI:SNF complex subunit SMARCC2 0.0027 0.0294 0.0321
Brugia malayi hypothetical protein 0.0026 0.0284 0.0284
Trypanosoma cruzi UDP-galactopyranose mutase 0.0064 0.1446 0.5101
Loa Loa (eye worm) hypothetical protein 0.034 1 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0112 0.2941 0.8837
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0381 0.1345
Mycobacterium ulcerans oxidoreductase 0.0064 0.1446 0.5101
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0064 0.1446 0.5101
Plasmodium falciparum protoporphyrinogen oxidase 0.0064 0.1446 1
Schistosoma mansoni amine oxidase 0.0064 0.1446 0.1575
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0029 0.0381 0.2637
Brugia malayi MH2 domain containing protein 0.0124 0.3311 0.3311
Echinococcus granulosus SWI:SNF complex subunit SMARCC2 0.0027 0.0294 0.0321
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0112 0.2941 0.7944
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0.0381 0.2637
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0029 0.0381 1
Giardia lamblia hypothetical protein 0.0027 0.0294 0.7721
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0112 0.2941 0.8837
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0284 0.1962
Echinococcus granulosus thioredoxin glutathione reductase 0.0049 0.0993 0.1082
Chlamydia trachomatis protoporphyrinogen oxidase 0.0064 0.1446 1
Leishmania major hypothetical protein, conserved 0.0026 0.0284 0.1001
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0381 0.1345
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0029 0.0381 0.1345
Entamoeba histolytica phosphofructokinase, putative 0.0109 0.2834 1
Mycobacterium ulcerans dehydrogenase 0.0064 0.1446 0.5101
Schistosoma mansoni amine oxidase 0.0064 0.1446 0.1575
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0284 0.1962
Plasmodium vivax thioredoxin reductase, putative 0.0049 0.0993 0.6871
Brugia malayi hypothetical protein 0.0064 0.1446 0.1446
Trypanosoma cruzi trypanothione reductase, putative 0.0049 0.0993 0.3505
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0109 0.2834 1
Schistosoma mansoni 6-phosphofructokinase 0.0109 0.2834 0.3087
Mycobacterium tuberculosis Conserved hypothetical protein 0.0064 0.1446 0.4344
Entamoeba histolytica phosphofructokinase, putative 0.0109 0.2834 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0314 0.9179 1
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.3311 0.3116
Loa Loa (eye worm) hypothetical protein 0.009 0.2267 0.2041
Schistosoma mansoni 6-phosphofructokinase 0.0109 0.2834 0.3087
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0029 0.0381 0.2637
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.2834 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.1446 0.1196
Echinococcus granulosus 6 phosphofructokinase 0.0109 0.2834 0.3087
Brugia malayi glutathione reductase 0.0049 0.0993 0.0993
Plasmodium falciparum thioredoxin reductase 0.0049 0.0993 0.6871
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0029 0.0381 0.2637
Echinococcus multilocularis 6 phosphofructokinase 0.0109 0.2834 0.3087
Plasmodium vivax hypothetical protein, conserved 0.0064 0.1446 1
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0284 0.1962
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0064 0.1446 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0125 0.3327 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0064 0.1446 0.5101
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0 0.5
Mycobacterium ulcerans monoamine oxidase 0.0064 0.1446 0.5101
Loa Loa (eye worm) hypothetical protein 0.0314 0.9179 0.9155
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0.0381 0.2637
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0064 0.1446 1
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0381 0.1345
Loa Loa (eye worm) 6-phosphofructokinase 0.0109 0.2834 0.2625
Loa Loa (eye worm) glutathione reductase 0.0049 0.0993 0.073
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0284 0.1001
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0 0.5
Brugia malayi amine oxidase, flavin-containing family protein 0.009 0.2267 0.2267
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0109 0.2834 0.8517

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) Toxicity in BALB/c mouse bearing human A549 cells assessed as decrease in body weight at 20 mg/kg, iv administered at intervals of 2 days for 18 days ChEMBL. 22784822
Activity (functional) = 0 % Cell cycle arrest in human HepG2 cells assessed as accumulation at G1 phase at 5 uM after 8 hrs by propidium iodide staining-based flow cytometric analysis (Rvb = 49.86%) ChEMBL. 22784822
IC50 (functional) = 0.55 uM Antiproliferative activity against human HT-29 cells after 24 hrs by MTT assay ChEMBL. 22784822
IC50 (functional) = 0.79 uM Antiproliferative activity against human K562 cells after 24 to 72 hrs by MTT assay ChEMBL. 23993668

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22784822

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.