Detailed information for compound 115767

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.774 | Formula: C18H14ClN3O4
  • H donors: 2 H acceptors: 4 LogP: 3.62 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CCNC(=O)C(=O)c1c[nH]c2c1cc(cc2)[N+](=O)[O-]
  • InChi: 1S/C18H14ClN3O4/c19-12-3-1-11(2-4-12)7-8-20-18(24)17(23)15-10-21-16-6-5-13(22(25)26)9-14(15)16/h1-6,9-10,21H,7-8H2,(H,20,24)
  • InChiKey: LVACPKKQCHZUNZ-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
Schistosoma mansoni gabp alpha 0.0036 0.137 0.1562
Echinococcus granulosus geminin 0.0084 0.4081 0.504
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0121 0.6165 0.6165
Brugia malayi Ets-domain containing protein 0.0036 0.137 0.1594
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0053 0.236 0.4359
Brugia malayi Ets-domain containing protein 0.0036 0.137 0.1594
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0092 0.4551 1
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0121 0.6165 0.7872
Entamoeba histolytica hypothetical protein 0.0023 0.0658 0.0658
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0153 0.7947 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0037 0.1448 0.1448
Toxoplasma gondii aldehyde dehydrogenase 0.0039 0.156 1
Loa Loa (eye worm) fli-1 protein 0.0109 0.5489 0.6847
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0189 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0037 0.1448 0.1448
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0121 0.6165 0.6165
Schistosoma mansoni ets-related 0.0109 0.5489 0.6847
Schistosoma mansoni transcription factor LCR-F1 0.0023 0.0658 0.0649
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0025 0.074 0.0753
Leishmania major trypanothione reductase 0.0023 0.0668 0.4281
Brugia malayi latrophilin 2 splice variant baaae 0.0017 0.0299 0.0192
Brugia malayi hypothetical protein 0.0023 0.0658 0.0662
Loa Loa (eye worm) hypothetical protein 0.015 0.779 0.9799
Giardia lamblia Fructose-bisphosphate aldolase 0.0189 1 1
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0037 0.1448 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0023 0.0658 0.0649
Echinococcus granulosus thioredoxin glutathione reductase 0.0023 0.0668 0.0661
Schistosoma mansoni hypothetical protein 0.0084 0.4081 0.504
Brugia malayi glutathione reductase 0.0023 0.0668 0.0675
Schistosoma mansoni DNA polymerase eta 0.0022 0.0598 0.0571
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0121 0.6165 0.6165
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.1448 1
Schistosoma mansoni hypothetical protein 0.0084 0.4081 0.504
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0121 0.6165 0.6165
Onchocerca volvulus 0.0121 0.6165 0.5913
Mycobacterium tuberculosis Probable oxidoreductase 0.0059 0.2697 0.5225
Schistosoma mansoni hypothetical protein 0.0023 0.0658 0.0649
Entamoeba histolytica hypothetical protein 0.0023 0.0658 0.0658
Schistosoma mansoni hypothetical protein 0.0017 0.0299 0.0188
Brugia malayi hypothetical protein 0.015 0.779 1
Treponema pallidum fructose-bisphosphate aldolase 0.0189 1 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0023 0.0658 0.0649
Brugia malayi RNA, U transporter 1 0.0041 0.1638 0.1945
Entamoeba histolytica hypothetical protein 0.0023 0.0658 0.0658
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0053 0.236 0.4359
Trypanosoma cruzi trypanothione reductase, putative 0.0023 0.0668 0.4611
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0039 0.156 0.2298
Loa Loa (eye worm) hypothetical protein 0.0079 0.3812 0.4695
Brugia malayi Fli-1 protein 0.0109 0.5489 0.6987
Loa Loa (eye worm) hypothetical protein 0.0025 0.074 0.0753
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0189 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0039 0.156 1
Plasmodium vivax thioredoxin reductase, putative 0.0023 0.0668 1
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.1448 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0299 0.0188
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0092 0.4551 1
Entamoeba histolytica hypothetical protein 0.0023 0.0658 0.0658
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0121 0.6165 0.6165
Trypanosoma brucei trypanothione reductase 0.0023 0.0668 0.3977
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0189 1 1
Trypanosoma brucei DNA polymerase eta, putative 0.0022 0.0598 0.3436
Loa Loa (eye worm) hypothetical protein 0.0079 0.3812 0.4695
Plasmodium falciparum thioredoxin reductase 0.0023 0.0668 1
Echinococcus granulosus snurportin 1 0.0153 0.7947 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0016 0.0226 0.1559
Schistosoma mansoni aldehyde dehydrogenase 0.0039 0.156 0.1806
Loa Loa (eye worm) glutathione reductase 0.0023 0.0668 0.0661
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0053 0.236 0.4359
Loa Loa (eye worm) hypothetical protein 0.0031 0.1077 0.1186
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0189 1 1
Echinococcus multilocularis GA binding protein alpha chain 0.0036 0.137 0.1562
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0059 0.2697 0.5225
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0025 0.074 0.0769
Mycobacterium tuberculosis Probable reductase 0.0053 0.236 0.4359
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0092 0.4551 0.6495
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0189 1 1
Schistosoma mansoni hypothetical protein 0.0153 0.7947 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0025 0.074 0.0769
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0189 1 1
Plasmodium falciparum glutathione reductase 0.0023 0.0668 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0189 1 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0121 0.6165 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0053 0.236 0.4359
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0059 0.2697 0.1535
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0189 1 1
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0084 0.4063 0.8744
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0036 0.137 0.1562
Toxoplasma gondii thioredoxin reductase 0.0023 0.0668 0.3662
Echinococcus granulosus GA binding protein alpha chain 0.0036 0.137 0.1562
Loa Loa (eye worm) hypothetical protein 0.0022 0.0598 0.0571
Loa Loa (eye worm) thioredoxin reductase 0.0023 0.0668 0.0661
Brugia malayi hypothetical protein 0.0079 0.3812 0.4792
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0189 1 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0016 0.0226 0.0522
Echinococcus multilocularis geminin 0.0084 0.4081 0.504
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0121 0.6165 0.6165
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0598 0.0583
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0039 0.156 0.1806
Echinococcus multilocularis thioredoxin glutathione reductase 0.0023 0.0668 0.0661
Schistosoma mansoni aldehyde dehydrogenase 0.0039 0.156 0.1806
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0039 0.156 0.1806
Mycobacterium tuberculosis Probable dehydrogenase 0.0053 0.236 0.4359
Echinococcus multilocularis dna polymerase eta 0.0022 0.0598 0.0571
Onchocerca volvulus 0.015 0.779 1
Leishmania major DNA polymerase eta, putative 0.0016 0.0226 0.1447
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0121 0.6165 0.6165
Brugia malayi Thioredoxin reductase 0.0023 0.0668 0.0675
Plasmodium vivax glutathione reductase, putative 0.0023 0.0668 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0022 0.0598 0.4126
Echinococcus granulosus dna polymerase eta 0.0022 0.0598 0.0571
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0121 0.6165 0.7713
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0059 0.2697 0.5225
Leishmania major hypothetical protein, conserved 0.0037 0.1448 0.9285
Leishmania major DNA polymerase eta, putative 0.0022 0.0598 0.3831
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0121 0.6165 0.6165
Echinococcus multilocularis snurportin 1 0.0153 0.7947 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 0 % In vitro inhibition of specific binding of [3H]-flunitrazepam to benzodiazepine receptor in bovine cerebral cortex membrane at a concentration of 10 uM. ChEMBL. 1319492
Inhibition (binding) = 0 % In vitro inhibition of specific binding of [3H]-flunitrazepam to benzodiazepine receptor in bovine cerebral cortex membrane at a concentration of 10 uM. ChEMBL. 1319492

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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