Detailed information for compound 39943

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.347 | Formula: C21H23Cl2N5
  • H donors: 2 H acceptors: 2 LogP: 5.87 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1Cl)Nc1nc(NCCCN2CCCC2)c2c(n1)cccc2
  • InChi: 1S/C21H23Cl2N5/c22-17-9-8-15(14-18(17)23)25-21-26-19-7-2-1-6-16(19)20(27-21)24-10-5-13-28-11-3-4-12-28/h1-2,6-9,14H,3-5,10-13H2,(H2,24,25,26,27)
  • InChiKey: NDGHAUSOHLQNQS-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
Plasmodium vivax glutathione reductase, putative 0.0054 0.1987 1
Brugia malayi MH2 domain containing protein 0.0116 0.5416 0.5416
Echinococcus granulosus geminin 0.0164 0.813 0.813
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.004 0.1205 0.1205
Echinococcus granulosus thioredoxin glutathione reductase 0.0054 0.1987 0.1987
Mycobacterium tuberculosis Probable reductase 0.0124 0.5882 0.8837
Leishmania major trypanothione reductase 0.0054 0.1987 0.1987
Toxoplasma gondii thioredoxin reductase 0.0054 0.1987 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0198 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0198 1 1
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2926 0.2926
Brugia malayi TAR-binding protein 0.0071 0.2926 0.2926
Plasmodium falciparum glutathione reductase 0.0054 0.1987 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.5416 0.5021
Trichomonas vaginalis CAMK family protein kinase 0.0198 1 1
Schistosoma mansoni hypothetical protein 0.0035 0.0896 0.0896
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.004 0.1205 0.181
Echinococcus granulosus dna polymerase eta 0.0069 0.2805 0.2805
Trypanosoma brucei trypanothione reductase 0.0054 0.1987 0.1987
Echinococcus multilocularis geminin 0.0164 0.813 0.813
Echinococcus multilocularis dna polymerase kappa 0.004 0.1205 0.1205
Loa Loa (eye worm) glutathione reductase 0.0054 0.1987 0.1297
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.2926 0.2317
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.1205 0.1205
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0896 0.0896
Brugia malayi RNA binding protein 0.0071 0.2926 0.2926
Schistosoma mansoni terminal deoxycytidyl transferase 0.004 0.1205 0.1205
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.2926 0.2926
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.1888 0.1888
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.1205 0.1205
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0138 0.6656 1
Mycobacterium ulcerans DNA polymerase IV 0.004 0.1205 1
Brugia malayi glutathione reductase 0.0054 0.1987 0.1987
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.1888 0.1888
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0041 0.1248 0.6279
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0198 1 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.004 0.1205 0.1205
Loa Loa (eye worm) RNA binding protein 0.0071 0.2926 0.2317
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0504 0.0504
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1648 0.0928
Trichomonas vaginalis CAMK family protein kinase 0.0198 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0019 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.4418 0.4418
Trichomonas vaginalis DNA polymerase eta, putative 0.004 0.1205 0.1205
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2926 0.2926
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.1205 0.1205
Trypanosoma brucei unspecified product 0.004 0.1205 0.1205
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2926 0.2926
Trypanosoma cruzi DNA polymerase eta, putative 0.0041 0.1248 0.1248
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0504 0.0504
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.1205 0.1205
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0896 0.0896
Mycobacterium tuberculosis Probable dehydrogenase 0.0124 0.5882 0.8837
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.004 0.1205 0.1205
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0198 1 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.004 0.1205 0.1205
Loa Loa (eye worm) hypothetical protein 0.017 0.844 0.8305
Schistosoma mansoni DNA polymerase eta 0.0069 0.2805 0.2805
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.1888 0.1888
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.1888 0.1888
Trypanosoma brucei unspecified product 0.0028 0.0504 0.0504
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0138 0.6656 1
Trypanosoma cruzi trypanothione reductase, putative 0.0054 0.1987 0.1987
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.1205 0.1205
Giardia lamblia DINP protein human, muc B family 0.004 0.1205 0.1205
Loa Loa (eye worm) thioredoxin reductase 0.0054 0.1987 0.1297
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0138 0.6656 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0124 0.5882 0.8837
Echinococcus granulosus tar DNA binding protein 0.0071 0.2926 0.2926
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1648 0.1648
Brugia malayi hypothetical protein 0.0035 0.0896 0.0896
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.4418 0.4418
Trypanosoma brucei polo-like protein kinase 0.0198 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.1205 0.1205
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.1888 0.1888
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.1888 0.1189
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.004 0.1205 0.1205
Schistosoma mansoni hypothetical protein 0.0033 0.0793 0.0793
Trypanosoma cruzi DNA polymerase eta, putative 0.0069 0.2805 0.2805
Brugia malayi Thioredoxin reductase 0.0054 0.1987 0.1987
Trichomonas vaginalis CAMK family protein kinase 0.0198 1 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0198 1 1
Giardia lamblia Kinase, PLK 0.0198 1 1
Plasmodium falciparum thioredoxin reductase 0.0054 0.1987 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.1205 0.1205
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.1205 0.1205
Plasmodium vivax thioredoxin reductase, putative 0.0054 0.1987 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0124 0.5882 0.8837
Echinococcus granulosus dna polymerase kappa 0.004 0.1205 0.1205
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0054 0.1987 0.2985
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2926 0.2926
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0198 1 1
Echinococcus multilocularis tar DNA binding protein 0.0071 0.2926 0.2926
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.1888 0.1888
Loa Loa (eye worm) TAR-binding protein 0.0071 0.2926 0.2317
Leishmania major DNA polymerase kappa, putative 0.004 0.1205 0.1205
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.1205 0.1205
Trichomonas vaginalis CAMK family protein kinase 0.0198 1 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.004 0.1205 0.0339
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0124 0.5882 0.8837
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.004 0.1205 0.0447
Trypanosoma brucei unspecified product 0.0028 0.0504 0.0504
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.1888 0.1888
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.5416 0.5021
Leishmania major DNA polymerase eta, putative 0.0069 0.2805 0.2805
Brugia malayi ImpB/MucB/SamB family protein 0.004 0.1205 0.1205
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0504 0.0504
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.1205 0.1205
Trichomonas vaginalis CAMK family protein kinase 0.0198 1 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.2805 0.2185
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.1205 0.1205
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.1205 0.1205
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.1205 0.1205
Trypanosoma cruzi polo-like protein kinase, putative 0.0198 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.1205 0.1205
Trypanosoma brucei DNA polymerase eta, putative 0.0069 0.2805 0.2805
Treponema pallidum NADH oxidase 0.0019 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.1205 0.1205
Brugia malayi hypothetical protein 0.017 0.844 0.844
Schistosoma mansoni kinase 0.0101 0.4564 0.4564
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1648 0.1648
Schistosoma mansoni serine/threonine protein kinase 0.0198 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0198 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0896 0.0896
Echinococcus multilocularis thioredoxin glutathione reductase 0.0054 0.1987 0.1987
Loa Loa (eye worm) hypothetical protein 0.0048 0.1648 0.0928
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2926 0.2926
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.1205 0.1205
Trichomonas vaginalis CAMK family protein kinase 0.0198 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0124 0.5882 0.8837
Mycobacterium tuberculosis Probable oxidoreductase 0.0138 0.6656 1
Echinococcus multilocularis dna polymerase eta 0.0069 0.2805 0.2805
Schistosoma mansoni hypothetical protein 0.0164 0.813 0.813
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0793 0.0793
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0019 0 0.5
Mycobacterium ulcerans DNA polymerase IV 0.004 0.1205 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.004 0.1205 0.181
Entamoeba histolytica serine/threonine protein kinase, putative 0.0198 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0069 0.2805 0.2805
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.1205 0.1205
Leishmania major DNA polymerase eta, putative 0.0041 0.1248 0.1248
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.1888 0.1888
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0019 0 0.5
Schistosoma mansoni hypothetical protein 0.0164 0.813 0.813

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 10 uM Antibacterial activity against sensitive Escherichia coli ATCC 10536 assessed as reduction in growth ChEMBL. 137981
Inhibition (functional) Antibacterial activity against sensitive Escherichia coli ATCC 10536 assessed as reduction in growth in presence of p-aminobenzoic acid ChEMBL. 137981
MST (functional) day Antimalarial effect of the compound was measured against trophozoite induced P. berghei in mice at dosage of 160 mg/kg after sc administration; no data ChEMBL. 7009867
MST (functional) ND 0 day Antimalarial effect measured against trophozoite induced P. berghei in mice at dosage of 640 mg/kg after sc administration ChEMBL. 7009867
MST (functional) ND 0 day Antimalarial effect measured in trophozoite induced P. berghei mice at dose of 320 mg/kg after sc administration. ChEMBL. 7009867
MST (functional) 0 day Antimalarial effect of the compound was measured against trophozoite induced P. berghei in mice at dosage of 160 mg/kg after sc administration; no data ChEMBL. 7009867
MST (functional) 0 day Antimalarial effect measured against trophozoite induced Plasmodium berghei in mice at dosage of 80 mg/kg after sc administration; no data ChEMBL. 7009867
MST (functional) 0 day Antimalarial effect measured against trophozoite induced P. berghei in mice at dosage of 20 mg/kg after sc administration; no data ChEMBL. 7009867
MST (functional) = 5.2 day Antimalarial effect of the compound was measured against trophozoite induced Plasmodium berghei in mice after subcutaneous administration at 40 mg/kg ChEMBL. 7009867
MST (functional) = 5.2 day Antimalarial effect of the compound was measured against trophozoite induced Plasmodium berghei in mice after subcutaneous administration at 40 mg/kg ChEMBL. 7009867
No. of survivals (functional) = 4 Number of mice cured at a subcutaneous dose of 160 mg/kg. ChEMBL. 7009867
No. of survivals (functional) = 5 Number of mice cured at a dose of 640 mg/kg sc ChEMBL. 7009867
No. of survivals (functional) = 4 Number of mice cured at a subcutaneous dose of 160 mg/kg. ChEMBL. 7009867
No. of survivals (functional) = 5 Number of mice cured at a dose of 640 mg/kg sc ChEMBL. 7009867
Ratio (functional) = 12 The ratio of SD90 of the quinine hydrocloride, to the SD90 of the test substance for the Dose of 6.3 mg/kg ChEMBL. 7009867
SD90 (functional) = 12 mg kg-1 day-1 Antimalarial effect against trophozoite-induced Plasmodium berghei in mice. ChEMBL. 7009867
SD90 (functional) = 12 mg kg-1 day-1 Antimalarial effect against trophozoite-induced Plasmodium berghei in mice. ChEMBL. 7009867

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Escherichia coli ChEMBL23 137981

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

1 literature reference was collected for this gene.

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