Detailed information for compound 1576832

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.23 | Formula: C19H13Cl2N3O4
  • H donors: 1 H acceptors: 3 LogP: 3.38 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1Oc1cc(Cl)ccc1OCCn1ccc(=O)[nH]c1=O)Cl
  • InChi: 1S/C19H13Cl2N3O4/c20-13-4-5-15(27-9-8-24-7-6-17(25)23-19(24)26)16(10-13)28-18-12(11-22)2-1-3-14(18)21/h1-7,10H,8-9H2,(H,23,25,26)
  • InChiKey: XHOWJJVAONUBFM-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
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0445 0.0409
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0075 0.0288 0.0363
Schistosoma mansoni hypothetical protein 0.007 0.0248 0.0328
Trypanosoma brucei polo-like protein kinase 0.0093 0.0445 1
Loa Loa (eye worm) RNA binding protein 0.0124 0.0718 0.2072
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0253 0.1838 0.031
Loa Loa (eye worm) hypothetical protein 0.0075 0.0288 0.0831
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0445 1
Schistosoma mansoni lipoxygenase 0.0357 0.2736 0.4029
Schistosoma mansoni jun-related protein 0.007 0.0248 0.0328
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0075 0.0288 0.0784
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0075 0.0288 0.5
Echinococcus multilocularis Polycystic kidney disease protein 0.0163 0.1052 0.1426
Echinococcus multilocularis tar DNA binding protein 0.0124 0.0718 0.0961
Onchocerca volvulus 0.0163 0.1052 0.2613
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0086 0.0381 0.0527
Entamoeba histolytica carbonic anhydrase, putative 0.0494 0.3932 1
Echinococcus granulosus microtubule associated protein 2 0.0819 0.6751 1
Echinococcus multilocularis jun protein 0.0086 0.0381 0.0493
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0075 0.0288 0.0831
Loa Loa (eye worm) hypothetical protein 0.0163 0.1052 0.3037
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0075 0.0288 0.0388
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0494 0.3932 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0075 0.0288 0.0363
Onchocerca volvulus 0.0163 0.1052 0.2613
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0075 0.0288 0.0784
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.044 0.3463 0.5111
Echinococcus multilocularis RUN 0.0163 0.1052 0.1426
Echinococcus granulosus sodium and chloride dependent glycine 0.0075 0.0288 0.0388
Loa Loa (eye worm) TAR-binding protein 0.0124 0.0718 0.2072
Schistosoma mansoni tar DNA-binding protein 0.0124 0.0718 0.1027
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0075 0.0288 0.0388
Toxoplasma gondii hypothetical protein 0.0075 0.0288 0.5
Onchocerca volvulus 0.0075 0.0288 0.0272
Loa Loa (eye worm) hypothetical protein 0.0075 0.0288 0.0831
Echinococcus granulosus tar DNA binding protein 0.0124 0.0718 0.1027
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0445 0.0409
Schistosoma mansoni glutaminase 0.0269 0.1973 0.2894
Brugia malayi TAR-binding protein 0.0124 0.0718 0.1955
Loa Loa (eye worm) hypothetical protein 0.0075 0.0288 0.0831
Loa Loa (eye worm) hypothetical protein 0.0163 0.1052 0.3037
Loa Loa (eye worm) hypothetical protein 0.0075 0.0288 0.0831
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0075 0.0288 0.0363
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0445 0.0409
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0093 0.0445 0.0582
Echinococcus granulosus arachidonate 5 lipoxygenase 0.065 0.528 0.7812
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0445 0.0409
Schistosoma mansoni rab6-interacting 0.0163 0.1052 0.1524
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0075 0.0288 0.0784
Loa Loa (eye worm) solute carrier family 6 member 4 0.044 0.3463 1
Echinococcus granulosus serotonin transporter 0.044 0.3463 0.5111
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.0445 0.0622
Schistosoma mansoni carbonic anhydrase 0.0494 0.3932 0.5808
Brugia malayi bZIP transcription factor family protein 0.0086 0.0381 0.1039
Schistosoma mansoni sodium-dependent amino acid transporter 0.0075 0.0288 0.0388
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0075 0.0288 0.0388
Leishmania major carbonic anhydrase family protein, putative 0.0494 0.3932 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0093 0.0445 0.0622
Onchocerca volvulus 0.02 0.1374 0.36
Onchocerca volvulus 0.0075 0.0288 0.0272
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0445 0.0409
Brugia malayi hypothetical protein 0.0065 0.0199 0.0542
Loa Loa (eye worm) hypothetical protein 0.0075 0.0288 0.0831
Brugia malayi hypothetical protein 0.0075 0.0288 0.0784
Brugia malayi glutaminase DH11.1 0.0269 0.1973 0.5374
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0075 0.0288 0.0388
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.0445 0.1285
Loa Loa (eye worm) doublecortin family protein 0.0163 0.1052 0.3037
Loa Loa (eye worm) hypothetical protein 0.0075 0.0288 0.0831
Brugia malayi RNA binding protein 0.0124 0.0718 0.1955
Loa Loa (eye worm) serotonin transporter b 0.044 0.3463 1
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0075 0.0288 0.0784
Onchocerca volvulus 0.0075 0.0288 0.0272
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.065 0.528 0.731
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0075 0.0288 0.0388
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0027 0.0074
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0075 0.0288 0.0388
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0075 0.0288 0.0388
Schistosoma mansoni lipoxygenase 0.065 0.528 0.7812
Schistosoma mansoni sodium/chloride dependent transporter 0.044 0.3463 0.5111
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0472 0.3738 0.3344
Echinococcus multilocularis serotonin transporter 0.044 0.3463 0.4782
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0445 0.0409
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0075 0.0288 0.0388
Mycobacterium ulcerans hypothetical protein 0.0106 0.0561 0.0561
Echinococcus granulosus lipoxygenase domain containing protein 0.0163 0.1052 0.1524
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0075 0.0288 0.0388
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0075 0.0288 0.5
Echinococcus multilocularis lipoxygenase domain containing protein 0.0163 0.1052 0.1426
Treponema pallidum sodium- and chloride- dependent transporter 0.044 0.3463 0.5
Giardia lamblia Kinase, PLK 0.0093 0.0445 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0075 0.0288 0.0388
Toxoplasma gondii hypothetical protein 0.0075 0.0288 0.5
Echinococcus multilocularis conserved hypothetical protein 0.0667 0.5428 0.7517
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0086 0.0381 0.0493
Mycobacterium ulcerans carbonic anhydrase 0.0494 0.3932 0.3932
Trichomonas vaginalis conserved hypothetical protein 0.1193 1 1
Echinococcus granulosus hypothetical protein 0.0687 0.5601 0.829
Brugia malayi hypothetical protein 0.0163 0.1052 0.2865
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0872 0.7212 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0027 0.0078
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0075 0.0288 0.5
Brugia malayi Doublecortin family protein 0.0163 0.1052 0.2865
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0445 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.044 0.3463 0.9434
Loa Loa (eye worm) glutaminase 0.0269 0.1973 0.5697
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0093 0.0445 0.1132
Onchocerca volvulus 0.044 0.3463 1
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0952 0.7906 1
Echinococcus granulosus Polycystic kidney disease protein 0.0163 0.1052 0.1524
Schistosoma mansoni microtubule-associated protein tau 0.0819 0.6751 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0163 0.1052 0.1524
Loa Loa (eye worm) glutaminase 2 0.0269 0.1973 0.5697
Onchocerca volvulus Serine\/threonine kinase homolog 0.0093 0.0445 0.0754
Plasmodium vivax multidomain scavenger receptor, putative 0.0163 0.1052 1
Echinococcus granulosus jun protein 0.0086 0.0381 0.0527
Schistosoma mansoni hypothetical protein 0.0163 0.1052 0.1524
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.0445 0.1212
Brugia malayi RNA recognition motif domain containing protein 0.0124 0.0718 0.1955
Echinococcus multilocularis sodium and chloride dependent glycine 0.0075 0.0288 0.0363
Loa Loa (eye worm) norepinephrine transporter 0.044 0.3463 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0075 0.0288 0.0363
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0445 0.0409
Loa Loa (eye worm) hypothetical protein 0.008 0.0333 0.096
Schistosoma mansoni sodium/chloride dependent transporter 0.0075 0.029 0.0391
Trichomonas vaginalis glutaminase, putative 0.0269 0.1973 0.1942
Schistosoma mansoni tar DNA-binding protein 0.0124 0.0718 0.1027
Schistosoma mansoni tar DNA-binding protein 0.0124 0.0718 0.1027
Schistosoma mansoni sodium/chloride dependent transporter 0.0075 0.0288 0.0388
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0075 0.0288 0.0388
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0075 0.0288 0.0388
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0124 0.0718 0.2072
Schistosoma mansoni polycystin 1-related 0.0163 0.1052 0.1524
Brugia malayi hypothetical protein 0.0163 0.1052 0.2865
Echinococcus multilocularis lipoxygenase domain containing protein 0.0163 0.1052 0.1426
Echinococcus granulosus sodium and chloride dependent glycine 0.0075 0.0288 0.0388
Loa Loa (eye worm) hypothetical protein 0.0075 0.0288 0.0831
Echinococcus multilocularis microtubule associated protein 2 0.0819 0.6751 0.9357
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0075 0.0288 0.5
Schistosoma mansoni loxhd1 0.0163 0.1052 0.1524
Trichomonas vaginalis conserved hypothetical protein 0.1193 1 1
Schistosoma mansoni tar DNA-binding protein 0.0124 0.0718 0.1027
Mycobacterium ulcerans glutaminase 0.0269 0.1973 0.1973
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0075 0.0288 0.0831
Loa Loa (eye worm) hypothetical protein 0.044 0.3463 1
Loa Loa (eye worm) hypothetical protein 0.044 0.3463 1
Onchocerca volvulus Putative sulfate transporter 0.02 0.1374 0.36
Plasmodium falciparum LCCL domain-containing protein 0.0163 0.1052 1
Loa Loa (eye worm) hypothetical protein 0.044 0.3463 1
Schistosoma mansoni rab6-interacting 0.0163 0.1052 0.1524
Schistosoma mansoni tar DNA-binding protein 0.0124 0.0718 0.1027
Brugia malayi Serotonin receptor 0.0464 0.3671 1
Schistosoma mansoni kinase 0.0047 0.0048 0.0032
Echinococcus granulosus RUN 0.0163 0.1052 0.1524

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 50 uM Cytotoxicity against human MT2 cells infected with HIV1 3B by MTT assay ChEMBL. 22081993

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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