Detailed information for compound 1124192

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 332.439 | Formula: C22H24N2O
  • H donors: 2 H acceptors: 1 LogP: 4.78 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1cccc(c1)/C=C/1\CCCCC/C(=C\c2cccc(c2)N)/C1=O
  • InChi: 1S/C22H24N2O/c23-20-10-4-6-16(14-20)12-18-8-2-1-3-9-19(22(18)25)13-17-7-5-11-21(24)15-17/h4-7,10-15H,1-3,8-9,23-24H2/b18-12+,19-13+
  • InChiKey: DHZCXSYHTQFCNN-KLCVKJMQSA-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
Brugia malayi Inositol-1 0.0037 0.0989 0.0989
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.6441 0.6396
Echinococcus multilocularis musashi 0.0082 0.2571 0.4957
Entamoeba histolytica exodeoxyribonuclease III, putative 0.004 0.1101 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.0989 0.8844
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0024 0.0024
Mycobacterium tuberculosis Probable reductase 0.0087 0.2775 0.8837
Loa Loa (eye worm) hypothetical protein 0.008 0.2517 0.2499
Trichomonas vaginalis inositol monophosphatase, putative 0.0037 0.0989 0.0874
Trichomonas vaginalis glucosylceramidase, putative 0.0289 1 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0289 1 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0013 0.0126 0.0254
Echinococcus granulosus muscleblind protein 0.0154 0.5161 1
Schistosoma mansoni intermediate filament proteins 0.0082 0.2571 0.6345
Echinococcus multilocularis lamin 0.0082 0.2571 0.4957
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0024 0.0024
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0039 0.106 0.2017
Schistosoma mansoni ap endonuclease 0.004 0.1101 0.2684
Loa Loa (eye worm) glutathione reductase 0.0038 0.1021 0.0999
Loa Loa (eye worm) hypothetical protein 0.0154 0.5161 0.5149
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0024 0.0024
Brugia malayi glutathione reductase 0.0038 0.1021 0.1021
Brugia malayi MH2 domain containing protein 0.0121 0.3974 0.3974
Loa Loa (eye worm) hypothetical protein 0.0038 0.1007 0.0985
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.004 0.1101 0.3253
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.0989 0.1877
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.004 0.1101 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.004 0.1101 1
Trichomonas vaginalis glucosylceramidase, putative 0.02 0.6807 0.6766
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.6441 0.6396
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0024 0.0024
Onchocerca volvulus Glucosylceramidase homolog 0.019 0.6441 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.5161 0.5149
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.3974 0.3959
Trichomonas vaginalis glucosylceramidase, putative 0.0289 1 1
Brugia malayi Muscleblind-like protein 0.0154 0.5161 0.5161
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0024 0.0024
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0024 0.0024
Treponema pallidum exodeoxyribonuclease (exoA) 0.004 0.1101 1
Echinococcus granulosus lamin 0.0082 0.2571 0.4957
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0038 0.1021 0.2985
Echinococcus granulosus intermediate filament protein 0.0082 0.2571 0.4957
Echinococcus multilocularis lamin dm0 0.0082 0.2571 0.4957
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.6441 0.6396
Onchocerca volvulus 0.0082 0.2571 0.3968
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0013 0.0126 0.5
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0013 0.0126 0.0198
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0989 0.0874
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.004 0.1101 0.2097
Loa Loa (eye worm) hypothetical protein 0.0082 0.2571 0.2552
Brugia malayi nuclear hormone receptor 0.001 0.0024 0.0024
Trichomonas vaginalis ap endonuclease, putative 0.004 0.1101 0.0988
Toxoplasma gondii thioredoxin reductase 0.0038 0.1021 0.9175
Toxoplasma gondii exonuclease III APE 0.004 0.1101 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0989 0.8844
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0039 0.106 0.2017
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0024 0.0024
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0097 0.3124 1
Echinococcus multilocularis muscleblind protein 0.0154 0.5161 1
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.6441 0.6396
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.004 0.1101 0.108
Schistosoma mansoni inositol monophosphatase 0.0037 0.0989 0.2403
Echinococcus granulosus lamin dm0 0.0082 0.2571 0.4957
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.6441 0.6396
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.0989 0.8844
Brugia malayi Intermediate filament tail domain containing protein 0.0082 0.2571 0.2571
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.3974 0.3959
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.004 0.1101 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0087 0.2775 0.8837
Trichomonas vaginalis glucosylceramidase, putative 0.0289 1 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0087 0.2775 0.8468
Trichomonas vaginalis ap endonuclease, putative 0.004 0.1101 0.0988
Trichomonas vaginalis glucosylceramidase, putative 0.0289 1 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0013 0.0126 0.0126
Trypanosoma brucei trypanothione reductase 0.0038 0.1021 0.9175
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0024 0.0024
Onchocerca volvulus 0.0082 0.2571 0.3968
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0097 0.3124 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0024 0.0024
Loa Loa (eye worm) intermediate filament protein 0.0082 0.2571 0.2552
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.004 0.1101 1
Brugia malayi steroid hormone receptor 0.001 0.0024 0.0024
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0087 0.2775 0.8837
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0989 0.8844
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.004 0.1101 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0024 0.0024
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0024 0.0024
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.1101 1
Loa Loa (eye worm) thioredoxin reductase 0.0038 0.1021 0.0999
Plasmodium vivax thioredoxin reductase, putative 0.0038 0.1021 0.9175
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0044 0.1215 0.1194
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.6441 0.6396
Brugia malayi exodeoxyribonuclease III family protein 0.004 0.1101 0.1101
Echinococcus multilocularis thioredoxin glutathione reductase 0.0039 0.1039 0.1976
Brugia malayi cytoplasmic intermediate filament protein 0.0044 0.1215 0.1215
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0989 0.8844
Loa Loa (eye worm) inositol-1 0.0037 0.0989 0.0967
Echinococcus granulosus thioredoxin glutathione reductase 0.0039 0.1039 0.1976
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.004 0.1101 0.2097
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.0989 0.1877
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0087 0.2775 0.8837
Echinococcus multilocularis muscleblind protein 1 0.0154 0.5161 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0024 0.0024
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0989 0.8844
Plasmodium falciparum glutathione reductase 0.0038 0.1021 0.9175
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0082 0.2571 0.2552
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.004 0.1101 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0024 0.0024
Brugia malayi Thioredoxin reductase 0.0038 0.1021 0.1021
Trichomonas vaginalis glucosylceramidase, putative 0.02 0.6807 0.6766
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0024 0.0024
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.004 0.1101 1
Schistosoma mansoni lamin 0.0082 0.2571 0.6345
Schistosoma mansoni ap endonuclease 0.004 0.1101 0.2684
Trichomonas vaginalis glucosylceramidase, putative 0.0289 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0097 0.3124 1
Plasmodium falciparum thioredoxin reductase 0.0038 0.1021 0.9175
Brugia malayi ecdysteroid receptor 0.001 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.0039 0.106 0.1038
Brugia malayi nuclear receptor NHR-88 0.001 0.0024 0.0024
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0087 0.2775 0.8837
Loa Loa (eye worm) hypothetical protein 0.0038 0.1007 0.0985
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0024 0.0024
Brugia malayi intermediate filament protein 0.0082 0.2571 0.2571
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0033 0.0848 0.241
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0989 0.8844
Trichomonas vaginalis glucosylceramidase, putative 0.0289 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.6441 0.6396
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0097 0.3124 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.1101 1
Schistosoma mansoni lamin 0.0082 0.2571 0.6345
Trypanosoma cruzi trypanothione reductase, putative 0.0038 0.1021 0.9175
Mycobacterium tuberculosis Probable dehydrogenase 0.0087 0.2775 0.8837
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0024 0.0024
Leishmania major trypanothione reductase 0.0038 0.1021 0.9175
Schistosoma mansoni inositol monophosphatase 0.0037 0.0989 0.2403
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0013 0.0126 0.0198
Plasmodium vivax glutathione reductase, putative 0.0038 0.1021 0.9175
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0989 0.0874

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 8.5 uM Antiproliferative activity against human CEM cells after 48 hrs ChEMBL. 20378350
IC50 (functional) = 10 uM Antiproliferative activity against human HeLa cells after 48 hrs ChEMBL. 20378350
IC50 (functional) = 18 uM Antiproliferative activity against mouse L1210 cells after 48 hrs ChEMBL. 20378350
IC50 (functional) = 29 uM Antiproliferative activity against mouse FM3A cells after 48 hrs ChEMBL. 20378350

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20378350
Mus musculus ChEMBL23 20378350

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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