Detailed information for compound 1790355

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.316 | Formula: C21H21Cl2N3O2
  • H donors: 0 H acceptors: 2 LogP: 3.82 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C1CC(=O)N(C1=O)CN1CCN(CC1)c1ccccc1Cl
  • InChi: 1S/C21H21Cl2N3O2/c22-16-7-5-15(6-8-16)17-13-20(27)26(21(17)28)14-24-9-11-25(12-10-24)19-4-2-1-3-18(19)23/h1-8,17H,9-14H2
  • InChiKey: UGLZGHZOMPBLMF-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
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0253 0.0896 1
Leishmania major phosphoglycerate mutase, putative 0.0042 0.0029 0.0029
Onchocerca volvulus Serine\/threonine kinase homolog 0.0111 0.0312 0.0284
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0227 0.0792 0.8837
Echinococcus granulosus phosphoglycerate mutase 0.0042 0.0029 0.0029
Mycobacterium ulcerans lipoprotein LpqD 0.0042 0.0029 0.005
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2469 1 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0111 0.0312 0.0312
Echinococcus granulosus phosphoglycerate mutase 0.0042 0.0029 0.0029
Trypanosoma brucei Histidine phosphatase superfamily (branch 1), putative 0.0042 0.0029 0.0029
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0042 0.0029 0.0941
Entamoeba histolytica serine/threonine protein kinase, putative 0.0111 0.0312 0.0487
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative 0.0042 0.0029 0.0029
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0042 0.0029 0.0941
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2469 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.01 0.0267 0.0267
Schistosoma mansoni kinase 0.0056 0.0089 0.0089
Loa Loa (eye worm) transcription factor SMAD2 0.014 0.0432 0.0404
Brugia malayi glutathione reductase 0.01 0.0267 0.6187
Toxoplasma gondii phosphoglycerate mutase 0.0042 0.0029 0.1099
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.0312 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1053 0.4186 0.4186
Mycobacterium ulcerans phosphohistidine phosphatase SixA 0.0042 0.0029 0.005
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0035 0 0.5
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0042 0.0029 0.0029
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0227 0.0792 0.8798
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.2427 0.9829 0.9829
Toxoplasma gondii phosphoglycerate mutase family protein 0.0042 0.0029 0.1099
Treponema pallidum phosphoglyceromutase 0.0042 0.0029 1
Trypanosoma cruzi phosphoglycerate mutase protein, putative 0.0042 0.0029 0.0029
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0042 0.0029 0.0029
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0042 0.0029 0.0941
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0253 0.0896 1
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0042 0.0029 0.0328
Trypanosoma brucei Serine/threonine-protein phosphatase PGAM5, mitochondrial, putative 0.0042 0.0029 0.0029
Schistosoma mansoni phosphoglycerate mutase 0.0042 0.0029 0.0029
Plasmodium vivax thioredoxin reductase, putative 0.01 0.0267 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0111 0.0312 0.0312
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2427 0.9829 0.9829
Leishmania major phosphoglycerate mutase family member 5, putative 0.0042 0.0029 0.0029
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0042 0.0029 0.0029
Echinococcus multilocularis phosphoglycerate mutase 0.0042 0.0029 0.0029
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0227 0.0792 0.8837
Loa Loa (eye worm) hypothetical protein 0.2427 0.9829 0.9828
Trypanosoma brucei polo-like protein kinase 0.0111 0.0312 0.0312
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0029 0.0941
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1053 0.4186 0.4186
Toxoplasma gondii phosphoglycerate mutase family protein 0.0042 0.0029 0.1099
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2469 1 1
Toxoplasma gondii phosphoglycerate mutase family protein 0.0042 0.0029 0.1099
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0227 0.0792 0.8837
Schistosoma mansoni hypothetical protein 0.0042 0.0029 0.0029
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0111 0.0312 0.0312
Echinococcus multilocularis phosphoglycerate mutase 0.0042 0.0029 0.0029
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.0312 1
Brugia malayi MH2 domain containing protein 0.014 0.0432 1
Trypanosoma cruzi phosphoglycerate mutase, putative 0.0042 0.0029 0.0029
Schistosoma mansoni 6-phosphofructokinase 0.2469 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.01 0.027 0.027
Loa Loa (eye worm) hypothetical protein 0.2469 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2469 1 1
Trypanosoma cruzi phosphoglycerate mutase family member 5, putative 0.0042 0.0029 0.0029
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0042 0.0029 0.1099
Brugia malayi serine/threonine-protein kinase plk-2 0.0111 0.0312 0.7227
Echinococcus multilocularis phosphoglycerate mutase 0.0042 0.0029 0.0029
Schistosoma mansoni hypothetical protein 0.0042 0.0029 0.0029
Leishmania major trypanothione reductase 0.01 0.0267 0.0267
Echinococcus multilocularis phosphoglycerate mutase 0.0042 0.0029 0.0029
Leishmania major hypothetical protein, conserved 0.0042 0.0029 0.0029
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1457 0.5844 1
Mycobacterium tuberculosis Conserved protein 0.0042 0.0029 0.0328
Mycobacterium ulcerans acid phosphatase 0.0042 0.0029 0.005
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0042 0.0029 0.0029
Schistosoma mansoni hypothetical protein 0.0042 0.0029 0.0029
Brugia malayi UBASH3A protein homolog 0.0042 0.0029 0.068
Leishmania major hypothetical protein, unknown function 0.0042 0.0029 0.0029
Brugia malayi phosphoglycerate mutase family protein 0.0042 0.0029 0.068
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0042 0.0029 0.0029
Schistosoma mansoni hypothetical protein 0.0042 0.0029 0.0029
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.2469 1 1
Plasmodium vivax glutathione reductase, putative 0.01 0.0267 1
Mycobacterium ulcerans hypothetical protein 0.0042 0.0029 0.005
Mycobacterium ulcerans hypothetical protein 0.0042 0.0029 0.005
Trichomonas vaginalis CAMK family protein kinase 0.0055 0.0083 0.2658
Echinococcus granulosus phosphoglycerate mutase 0.0042 0.0029 0.0029
Trypanosoma brucei glycerolphosphate mutase, putative 0.0042 0.0029 0.0029
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0111 0.0312 0.0284
Trypanosoma cruzi polo-like protein kinase, putative 0.0111 0.0312 0.0312
Plasmodium vivax phosphoglycerate mutase, putative 0.0042 0.0029 0.1099
Mycobacterium tuberculosis Probable dehydrogenase 0.0227 0.0792 0.8837
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0042 0.0029 0.0328
Mycobacterium ulcerans phosphoglycerate mutase 0.0042 0.0029 0.005
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0042 0.0029 0.0328
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1053 0.4186 0.4186
Echinococcus multilocularis phosphoglycerate mutase 0.0042 0.0029 0.0029
Mycobacterium ulcerans phosphoglyceromutase 0.0042 0.0029 0.005
Loa Loa (eye worm) thioredoxin reductase 0.01 0.0267 0.0239
Leishmania major fructose-6-phosphate2-kinase/fructose-2,6-bisph os phatase-likeprotein 0.0042 0.0029 0.0029
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0029 0.0941
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0035 0 0.5
Mycobacterium ulcerans hypothetical protein 0.1457 0.5844 1
Echinococcus granulosus phosphoglycerate mutase 0.0042 0.0029 0.0029
Trypanosoma cruzi polo-like protein kinase, putative 0.0111 0.0312 0.0312
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1457 0.5844 1
Mycobacterium tuberculosis Probable reductase 0.0227 0.0792 0.8837
Echinococcus granulosus thioredoxin glutathione reductase 0.01 0.027 0.027
Mycobacterium tuberculosis Conserved protein 0.0042 0.0029 0.0328
Trypanosoma cruzi glycerolphosphate mutase, putative 0.0042 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.1415 0.5672 0.566
Trypanosoma brucei phosphoglycerate mutase protein, putative 0.0042 0.0029 0.0029
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.0312 1
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.0312 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0227 0.0792 0.8837
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0042 0.0029 0.0941
Toxoplasma gondii phosphoglycerate mutase family protein 0.0042 0.0029 0.1099
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.01 0.0267 0.2985
Mycobacterium ulcerans phosphoglycerate mutase 0.0042 0.0029 0.005
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative 0.0042 0.0029 0.0029
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0042 0.0029 1
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.0312 1
Trypanosoma brucei phosphoglycerate mutase, putative 0.0042 0.0029 0.0029
Leishmania major phosphoglycerate mutase protein, putative 0.0042 0.0029 0.0029
Leishmania major glycerolphosphate mutase, putative 0.0042 0.0029 0.0029
Schistosoma mansoni hypothetical protein 0.0042 0.0029 0.0029
Plasmodium falciparum phosphoglucomutase-2 0.0042 0.0029 0.1099
Echinococcus multilocularis phosphoglycerate mutase 0.0042 0.0029 0.0029
Trypanosoma cruzi glycerolphosphate mutase, putative 0.0042 0.0029 0.0029
Leishmania major hypothetical protein, conserved 0.0042 0.0029 0.0029
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0042 0.0029 0.0029
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2427 0.9829 0.9829
Trypanosoma brucei Histidine phosphatase superfamily (branch 1), putative 0.0042 0.0029 0.0029
Plasmodium vivax phosphoglucomutase-2, putative 0.0042 0.0029 0.1099
Echinococcus granulosus phosphoglycerate mutase 0.0042 0.0029 0.0029
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2427 0.9829 0.9829
Trichomonas vaginalis CAMK family protein kinase 0.0055 0.0083 0.2658
Mycobacterium ulcerans hydrolase MutT1 0.0042 0.0029 0.005
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative 0.0042 0.0029 0.0029
Mycobacterium ulcerans bifunctional RNase H/acid phosphatase 0.0042 0.0029 0.005
Onchocerca volvulus 0.2469 1 1
Plasmodium falciparum phosphoglycerate mutase, putative 0.0042 0.0029 0.1099
Giardia lamblia Hypothetical protein 0.1457 0.5844 1
Giardia lamblia Kinase, PLK 0.0111 0.0312 0.0535
Schistosoma mansoni hypothetical protein 0.0042 0.0029 0.0029
Trypanosoma brucei Histidine phosphatase superfamily (branch 1), putative 0.0042 0.0029 0.0029
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0042 0.0029 0.0029
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0042 0.0029 0.0029
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0042 0.0029 0.0328
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.0312 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1053 0.4186 0.4186
Plasmodium falciparum thioredoxin reductase 0.01 0.0267 1
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.0312 1
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0042 0.0029 0.0029
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0253 0.0896 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0042 0.0029 0.0941
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0042 0.0029 0.0328
Schistosoma mansoni serine/threonine protein kinase 0.0111 0.0312 0.0312
Trypanosoma cruzi phosphoglycerate mutase family member 5, putative 0.0042 0.0029 0.0029
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0042 0.0029 0.0328
Mycobacterium tuberculosis Probable oxidoreductase 0.0253 0.0896 1
Trypanosoma cruzi phosphoglycerate mutase, putative 0.0042 0.0029 0.0029
Toxoplasma gondii thioredoxin reductase 0.01 0.0267 1
Loa Loa (eye worm) MH2 domain-containing protein 0.014 0.0432 0.0404
Plasmodium falciparum glutathione reductase 0.01 0.0267 1
Trypanosoma cruzi phosphoglycerate mutase protein, putative 0.0042 0.0029 0.0029
Giardia lamblia Hypothetical protein 0.1457 0.5844 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0042 0.0029 0.0328
Trypanosoma brucei trypanothione reductase 0.01 0.0267 0.0267
Leishmania major hypothetical protein, conserved 0.0042 0.0029 0.0029
Brugia malayi Thioredoxin reductase 0.01 0.0267 0.6187
Schistosoma mansoni phosphoglycerate mutase 0.0042 0.0029 0.0029
Brugia malayi phosphoglycerate mutase family protein 0.0042 0.0029 0.068
Loa Loa (eye worm) glutathione reductase 0.01 0.0267 0.0239

Activities

Activity type Activity value Assay description Source Reference
MED (ADMET) = 300 mg kg-1 Neurotoxicity in ip dosed albino CF1 mouse assessed as minimum motor impairment in half or more animals measured after 4 hrs by rotorod test ChEMBL. 23993970

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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