Detailed information for compound 1255955

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 342.177 | Formula: C14H13Cl2N3O3
  • H donors: 2 H acceptors: 1 LogP: 3.49 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC)/C=N/NC(=O)c1[nH]c(c(c1)Cl)Cl
  • InChi: 1S/C14H13Cl2N3O3/c1-21-11-4-3-8(5-12(11)22-2)7-17-19-14(20)10-6-9(15)13(16)18-10/h3-7,18H,1-2H3,(H,19,20)/b17-7+
  • InChiKey: PCEHSUFDAZGNHB-REZTVBANSA-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
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0205 0.5494 0.5494
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0059 0.1202 0.1202
Schistosoma mansoni hypothetical protein 0.0316 0.8769 0.8769
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0129 0.3247 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0779 0.1225
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0628 0.0989
Echinococcus granulosus dna polymerase kappa 0.0019 0.0027 0.0027
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0059 0.1202 0.1202
Loa Loa (eye worm) TAR-binding protein 0.0138 0.3526 0.555
Brugia malayi mbt repeat family protein 0.0052 0.099 0.1558
Leishmania major DNA polymerase eta, putative 0.0032 0.0386 0.3877
Plasmodium falciparum glutathione reductase 0.0051 0.0953 0.5
Schistosoma mansoni hypothetical protein 0.0048 0.0865 0.0865
Echinococcus granulosus polycomb protein SCMH1 0.0052 0.099 0.099
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0051 0.0953 0.2873
Echinococcus multilocularis histone acetyltransferase MYST2 0.0059 0.1202 0.1202
Leishmania major DNA polymerase eta, putative 0.0045 0.0779 0.8119
Schistosoma mansoni sex comb on midleg homolog 0.0052 0.099 0.099
Schistosoma mansoni sex comb on midleg homolog 0.0052 0.099 0.099
Plasmodium vivax glutathione reductase, putative 0.0051 0.0953 0.5
Schistosoma mansoni myelin transcription factor 1 myt1 0.0059 0.1202 0.1202
Echinococcus granulosus dna polymerase eta 0.0045 0.0779 0.0779
Giardia lamblia DINP protein human, muc B family 0.0019 0.0027 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0234 0.6354 0.6354
Echinococcus granulosus tar DNA binding protein 0.0138 0.3526 0.3526
Brugia malayi mbt repeat family protein 0.0052 0.099 0.1558
Echinococcus multilocularis dna polymerase eta 0.0045 0.0779 0.0779
Trypanosoma brucei trypanothione reductase 0.0051 0.0953 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0027 0.0027
Echinococcus multilocularis tar DNA binding protein 0.0138 0.3526 0.3526
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0027 0.0027
Brugia malayi RNA binding protein 0.0138 0.3526 0.555
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.0027 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0116 0.2867 0.8819
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.117 0.1841
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.02 0.5344 0.5344
Onchocerca volvulus 0.0052 0.099 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0116 0.2867 0.8819
Echinococcus multilocularis geminin 0.0358 1 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0865 0.1361
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0027 0.0043
Schistosoma mansoni hypothetical protein 0.004 0.0628 0.0628
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0027 0.0027
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0129 0.3247 1
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0027 0.5
Loa Loa (eye worm) MBCTL1 0.0059 0.1202 0.1892
Mycobacterium tuberculosis Probable reductase 0.0116 0.2867 0.8819
Trypanosoma cruzi trypanothione reductase, putative 0.0051 0.0953 1
Toxoplasma gondii thioredoxin reductase 0.0051 0.0953 1
Trypanosoma brucei DNA polymerase eta, putative 0.0045 0.0779 0.8119
Echinococcus multilocularis survival motor neuron protein 1 0.0234 0.6354 0.6354
Loa Loa (eye worm) hypothetical protein 0.0059 0.1202 0.1892
Brugia malayi ImpB/MucB/SamB family protein 0.0045 0.0779 0.1225
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.117 0.1841
Loa Loa (eye worm) hypothetical protein 0.0058 0.117 0.1841
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.02 0.5344 0.5344
Schistosoma mansoni hypothetical protein 0.0358 1 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.099 0.1558
Schistosoma mansoni tar DNA-binding protein 0.0138 0.3526 0.3526
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0027 0.0043
Brugia malayi glutathione reductase 0.0051 0.0953 0.1499
Loa Loa (eye worm) hypothetical protein 0.0234 0.6354 1
Brugia malayi RNA recognition motif domain containing protein 0.0138 0.3526 0.555
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.02 0.5344 0.5344
Loa Loa (eye worm) RNA binding protein 0.0138 0.3526 0.555
Schistosoma mansoni tar DNA-binding protein 0.0138 0.3526 0.3526
Echinococcus granulosus SAM and MBT domain containing protein 0.0052 0.099 0.099
Trypanosoma cruzi DNA polymerase eta, putative 0.0045 0.0779 0.8119
Schistosoma mansoni tar DNA-binding protein 0.0138 0.3526 0.3526
Plasmodium falciparum thioredoxin reductase 0.0051 0.0953 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.02 0.5344 0.5344
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0027 0.0027
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.02 0.5344 0.841
Trypanosoma cruzi DNA polymerase eta, putative 0.0032 0.0386 0.3877
Echinococcus granulosus histone acetyltransferase MYST2 0.0059 0.1202 0.1202
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.0027 0.5
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0052 0.099 1
Schistosoma mansoni DNA polymerase eta 0.0045 0.0779 0.0779
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0138 0.3526 0.555
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0059 0.1202 0.1892
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.117 0.1841
Echinococcus multilocularis SAM and MBT domain containing protein 0.0052 0.099 0.099
Echinococcus granulosus thioredoxin glutathione reductase 0.0051 0.0953 0.0953
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0052 0.099 0.099
Echinococcus multilocularis thioredoxin glutathione reductase 0.0051 0.0953 0.0953
Schistosoma mansoni tar DNA-binding protein 0.0138 0.3526 0.3526
Loa Loa (eye worm) glutathione reductase 0.0051 0.0953 0.1499
Schistosoma mansoni tar DNA-binding protein 0.0138 0.3526 0.3526
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.02 0.5344 0.5344
Mycobacterium tuberculosis Probable oxidoreductase 0.0129 0.3247 1
Brugia malayi hypothetical protein 0.0234 0.6354 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0129 0.3247 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.02 0.5344 0.5344
Mycobacterium tuberculosis Probable dehydrogenase 0.0116 0.2867 0.8819
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0027 0.0027
Leishmania major trypanothione reductase 0.0051 0.0953 1
Brugia malayi Thioredoxin reductase 0.0051 0.0953 0.1499
Loa Loa (eye worm) thioredoxin reductase 0.0051 0.0953 0.1499
Schistosoma mansoni hypothetical protein 0.0358 1 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0205 0.5494 0.5494
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0116 0.2867 0.8819
Echinococcus multilocularis polycomb protein SCMH1 0.0052 0.099 0.099
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.0027 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0628 0.0989
Plasmodium vivax thioredoxin reductase, putative 0.0051 0.0953 0.5
Loa Loa (eye worm) mbt repeat family protein 0.0052 0.099 0.1558
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.02 0.5344 0.5344
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.02 0.5344 0.841
Brugia malayi TAR-binding protein 0.0138 0.3526 0.555
Schistosoma mansoni survival motor neuron protein 0.0048 0.0865 0.0865
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0116 0.2867 0.8819
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0027 0.5

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 20 mm Antimicrobial activity against Escherichia coli ATCC 2522 after 24 hrs by disk diffusion method ChEMBL. 20800487
IZ (functional) = 24 mm Antimicrobial activity against Candida albicans after 48 hrs by agar dilution method ChEMBL. 20800487
MIC (functional) = 3.125 ug ml-1 Antimicrobial activity against Escherichia coli ATCC 2522 after 24 hrs by broth dilution method ChEMBL. 20800487
MIC (functional) = 12.5 ug ml-1 Antimicrobial activity against Candida albicans after 48 hrs by broth dilution method ChEMBL. 20800487

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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