Detailed information for compound 997271

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 308.331 | Formula: C18H16N2O3
  • H donors: 0 H acceptors: 2 LogP: 4.65 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)N(c1ccc(c2c1cccc2)[N+](=O)[O-])C
  • InChi: 1S/C18H16N2O3/c1-19(13-7-9-14(23-2)10-8-13)17-11-12-18(20(21)22)16-6-4-3-5-15(16)17/h3-12H,1-2H3
  • InChiKey: SWECFNSQUUYHCZ-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
Brugia malayi hypothetical protein 0.0036 0.0077 0.012
Echinococcus multilocularis serotonin transporter 0.0059 0.0686 0.0781
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0138 0.2764 1
Loa Loa (eye worm) hypothetical protein 0.0242 0.5511 0.9067
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0295 0.6897 0.8267
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0295 0.6897 0.8837
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.6565 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.013 0.255 0.3168
Schistosoma mansoni thyroid hormone receptor 0.016 0.3342 0.3291
Trypanosoma cruzi trypanothione reductase, putative 0.0129 0.2537 1
Echinococcus granulosus geminin 0.0332 0.7883 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0328 0.7763 1
Brugia malayi Thioredoxin reductase 0.0129 0.2537 0.3972
Schistosoma mansoni hypothetical protein 0.0332 0.7883 0.7867
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0045 0.0313 0.0303
Mycobacterium tuberculosis Probable oxidoreductase 0.0328 0.7763 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.016 0.3342 0.4183
Plasmodium vivax glutathione reductase, putative 0.0129 0.2537 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0282 0.6565 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.6565 1
Schistosoma mansoni hypothetical protein 0.0332 0.7883 0.7867
Leishmania major trypanothione reductase 0.0129 0.2537 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0677 0.0605
Brugia malayi Nuclear hormone receptor-like 1 0.0261 0.6007 0.9406
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0677 0.1639
Treponema pallidum fructose-bisphosphate aldolase 0.0282 0.6565 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.6565 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0045 0.0313 0.5
Schistosoma mansoni hypothetical protein 0.0129 0.2539 0.2481
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0045 0.0313 0.049
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0282 0.6565 1
Trypanosoma brucei trypanothione reductase 0.0129 0.2537 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0261 0.6007 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0282 0.6565 1
Echinococcus multilocularis serotonin receptor 0.0242 0.5511 0.6961
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.6565 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0138 0.2764 0.3289
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0295 0.6897 0.8837
Plasmodium falciparum thioredoxin reductase 0.0129 0.2537 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0677 0.1487
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0129 0.2539 0.3154
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0677 0.1487
Treponema pallidum sodium- and chloride- dependent transporter 0.0059 0.0686 0.0597
Mycobacterium tuberculosis Probable dehydrogenase 0.0295 0.6897 0.8837
Loa Loa (eye worm) hypothetical protein 0.0242 0.5511 0.9067
Echinococcus granulosus biogenic amine 5HT receptor 0.0242 0.5511 0.6961
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.6565 1
Echinococcus granulosus thioredoxin glutathione reductase 0.013 0.255 0.3168
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0059 0.0686 0.1074
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0677 0.077
Toxoplasma gondii thioredoxin reductase 0.0129 0.2537 1
Mycobacterium tuberculosis Probable reductase 0.0295 0.6897 0.8837
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0328 0.7763 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0059 0.0686 0.0614
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0677 0.0605
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.6565 1
Echinococcus multilocularis geminin 0.0332 0.7883 1
Onchocerca volvulus 0.0059 0.0686 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0129 0.2539 0.3154
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0045 0.0313 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.6565 1
Loa Loa (eye worm) hypothetical protein 0.0259 0.5962 0.9915
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0059 0.0686 0.0614
Echinococcus granulosus serotonin transporter 0.0059 0.0686 0.0781
Schistosoma mansoni biogenic amine (5HT) receptor 0.0242 0.5511 0.5476
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0677 0.1639
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0677 0.077
Plasmodium falciparum glutathione reductase 0.0129 0.2537 1
Echinococcus multilocularis serotonin receptor 0.0242 0.5511 0.6961
Brugia malayi glutathione reductase 0.0129 0.2537 0.3972
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0295 0.6897 0.8837
Brugia malayi Nuclear hormone receptor-like 1 0.0261 0.6007 0.9406
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0045 0.0313 0.0303
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0677 0.0489
Brugia malayi Nuclear hormone receptor-like 1 0.0276 0.6386 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0328 0.7763 1
Schistosoma mansoni thyroid hormone receptor 0.016 0.3342 0.3291
Loa Loa (eye worm) thioredoxin reductase 0.0129 0.2537 0.3478
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0045 0.0313 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0677 0.1487
Plasmodium vivax thioredoxin reductase, putative 0.0129 0.2537 1
Loa Loa (eye worm) glutathione reductase 0.0129 0.2537 0.3478
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0045 0.0313 0.0238
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0129 0.2537 0.2985
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.6565 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0295 0.6897 0.8837

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.24 uM Induction of apoptosis in human T47D cells assessed as caspase activation by HTS assay ChEMBL. 18849165
EC50 (functional) = 0.28 uM Induction of apoptosis in human HCT116 cells assessed as caspase activation by HTS assay ChEMBL. 18849165
EC50 (functional) = 0.33 uM Induction of apoptosis in human SNU398 cells assessed as caspase activation by HTS assay ChEMBL. 18849165

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18849165

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

No literature references available for this target.

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