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 Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0042 0.0029 0.0328
Leishmania major glycerolphosphate mutase, putative 0.0042 0.0029 0.0029
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative 0.0042 0.0029 0.0029
Echinococcus multilocularis phosphoglycerate mutase 0.0042 0.0029 0.0029
Leishmania major phosphoglycerate mutase protein, putative 0.0042 0.0029 0.0029
Trypanosoma cruzi 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
Trypanosoma cruzi phosphoglycerate mutase protein, putative 0.0042 0.0029 0.0029
Brugia malayi phosphoglycerate mutase family protein 0.0042 0.0029 0.068
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0111 0.0312 0.0312
Toxoplasma gondii phosphoglycerate mutase family protein 0.0042 0.0029 0.1099
Onchocerca volvulus 0.2469 1 1
Toxoplasma gondii phosphoglycerate mutase family protein 0.0042 0.0029 0.1099
Mycobacterium ulcerans hypothetical protein 0.0042 0.0029 0.005
Entamoeba histolytica serine/threonine protein kinase, putative 0.0111 0.0312 0.0487
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.0312 1
Mycobacterium tuberculosis Conserved protein 0.0042 0.0029 0.0328
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2469 1 1
Echinococcus multilocularis phosphoglycerate mutase 0.0042 0.0029 0.0029
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0227 0.0792 0.8837
Trypanosoma brucei phosphoglycerate mutase, putative 0.0042 0.0029 0.0029
Brugia malayi phosphoglycerate mutase family protein 0.0042 0.0029 0.068
Loa Loa (eye worm) thioredoxin reductase 0.01 0.0267 0.0239
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0253 0.0896 1
Plasmodium falciparum glutathione reductase 0.01 0.0267 1
Mycobacterium ulcerans acid phosphatase 0.0042 0.0029 0.005
Mycobacterium tuberculosis Probable oxidoreductase 0.0253 0.0896 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0042 0.0029 0.0941
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative 0.0042 0.0029 0.0029
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0035 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.0312 1
Echinococcus granulosus phosphoglycerate mutase 0.0042 0.0029 0.0029
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0042 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.1415 0.5672 0.566
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative 0.0042 0.0029 0.0029
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1457 0.5844 1
Mycobacterium tuberculosis Probable reductase 0.0227 0.0792 0.8837
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0042 0.0029 0.0029
Schistosoma mansoni hypothetical protein 0.0042 0.0029 0.0029
Schistosoma mansoni hypothetical protein 0.0042 0.0029 0.0029
Echinococcus multilocularis thioredoxin glutathione reductase 0.01 0.027 0.027
Brugia malayi Thioredoxin reductase 0.01 0.0267 0.6187
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0042 0.0029 0.0328
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0042 0.0029 1
Trypanosoma cruzi phosphoglycerate mutase, putative 0.0042 0.0029 0.0029
Brugia malayi MH2 domain containing protein 0.014 0.0432 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2427 0.9829 0.9829
Schistosoma mansoni hypothetical protein 0.0042 0.0029 0.0029
Leishmania major trypanothione reductase 0.01 0.0267 0.0267
Trypanosoma cruzi phosphoglycerate mutase family member 5, putative 0.0042 0.0029 0.0029
Schistosoma mansoni serine/threonine protein kinase 0.0111 0.0312 0.0312
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.0312 1
Schistosoma mansoni 6-phosphofructokinase 0.2469 1 1
Schistosoma mansoni phosphoglycerate mutase 0.0042 0.0029 0.0029
Toxoplasma gondii phosphoglycerate mutase family protein 0.0042 0.0029 0.1099
Loa Loa (eye worm) hypothetical protein 0.2469 1 1
Echinococcus granulosus phosphoglycerate mutase 0.0042 0.0029 0.0029
Trichomonas vaginalis CAMK family protein kinase 0.0055 0.0083 0.2658
Trypanosoma cruzi phosphoglycerate mutase protein, putative 0.0042 0.0029 0.0029
Trichomonas vaginalis CAMK family protein kinase 0.0055 0.0083 0.2658
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0035 0 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0227 0.0792 0.8837
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1053 0.4186 0.4186
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0042 0.0029 0.0328
Loa Loa (eye worm) MH2 domain-containing protein 0.014 0.0432 0.0404
Schistosoma mansoni kinase 0.0056 0.0089 0.0089
Trypanosoma cruzi glycerolphosphate mutase, putative 0.0042 0.0029 0.0029
Leishmania major phosphoglycerate mutase family member 5, putative 0.0042 0.0029 0.0029
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.0312 1
Schistosoma mansoni hypothetical protein 0.0042 0.0029 0.0029
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1457 0.5844 1
Mycobacterium ulcerans phosphoglycerate mutase 0.0042 0.0029 0.005
Trypanosoma brucei Serine/threonine-protein phosphatase PGAM5, mitochondrial, putative 0.0042 0.0029 0.0029
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0227 0.0792 0.8798
Mycobacterium ulcerans phosphohistidine phosphatase SixA 0.0042 0.0029 0.005
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0042 0.0029 0.0941
Plasmodium falciparum thioredoxin reductase 0.01 0.0267 1
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0042 0.0029 0.0029
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0029 0.0941
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0111 0.0312 0.0312
Trypanosoma brucei Histidine phosphatase superfamily (branch 1), putative 0.0042 0.0029 0.0029
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.0312 1
Plasmodium falciparum phosphoglycerate mutase, putative 0.0042 0.0029 0.1099
Brugia malayi serine/threonine-protein kinase plk-2 0.0111 0.0312 0.7227
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0042 0.0029 0.0941
Echinococcus granulosus thioredoxin glutathione reductase 0.01 0.027 0.027
Echinococcus multilocularis phosphoglycerate mutase 0.0042 0.0029 0.0029
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0253 0.0896 1
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0042 0.0029 0.0029
Brugia malayi glutathione reductase 0.01 0.0267 0.6187
Mycobacterium ulcerans lipoprotein LpqD 0.0042 0.0029 0.005
Mycobacterium tuberculosis Conserved hypothetical protein 0.0042 0.0029 0.0328
Giardia lamblia Hypothetical protein 0.1457 0.5844 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.2427 0.9829 0.9829
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0111 0.0312 0.0284
Mycobacterium ulcerans hydrolase MutT1 0.0042 0.0029 0.005
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1053 0.4186 0.4186
Leishmania major fructose-6-phosphate2-kinase/fructose-2,6-bisph os phatase-likeprotein 0.0042 0.0029 0.0029
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.01 0.0267 0.2985
Plasmodium vivax phosphoglycerate mutase, putative 0.0042 0.0029 0.1099
Mycobacterium tuberculosis Conserved protein 0.0042 0.0029 0.0328
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2469 1 1
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 ulcerans phosphoglycerate mutase 0.0042 0.0029 0.005
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2469 1 1
Trypanosoma cruzi glycerolphosphate mutase, putative 0.0042 0.0029 0.0029
Giardia lamblia Kinase, PLK 0.0111 0.0312 0.0535
Trypanosoma brucei Histidine phosphatase superfamily (branch 1), putative 0.0042 0.0029 0.0029
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0042 0.0029 0.0328
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1053 0.4186 0.4186
Plasmodium vivax phosphoglucomutase-2, putative 0.0042 0.0029 0.1099
Echinococcus multilocularis phosphoglycerate mutase 0.0042 0.0029 0.0029
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.2469 1 1
Loa Loa (eye worm) glutathione reductase 0.01 0.0267 0.0239
Mycobacterium ulcerans hypothetical protein 0.0042 0.0029 0.005
Echinococcus multilocularis phosphoglycerate mutase 0.0042 0.0029 0.0029
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0042 0.0029 0.0029
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0042 0.0029 0.0328
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0042 0.0029 0.1099
Mycobacterium ulcerans bifunctional RNase H/acid phosphatase 0.0042 0.0029 0.005
Trypanosoma brucei glycerolphosphate mutase, putative 0.0042 0.0029 0.0029
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1053 0.4186 0.4186
Trypanosoma brucei polo-like protein kinase 0.0111 0.0312 0.0312
Toxoplasma gondii phosphoglycerate mutase family protein 0.0042 0.0029 0.1099
Schistosoma mansoni hypothetical protein 0.0042 0.0029 0.0029
Mycobacterium tuberculosis Probable dehydrogenase 0.0227 0.0792 0.8837
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0253 0.0896 1
Plasmodium falciparum phosphoglucomutase-2 0.0042 0.0029 0.1099
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2427 0.9829 0.9829
Schistosoma mansoni hypothetical protein 0.0042 0.0029 0.0029
Trypanosoma cruzi polo-like protein kinase, putative 0.0111 0.0312 0.0312
Trypanosoma brucei trypanothione reductase 0.01 0.0267 0.0267
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.0312 1
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0042 0.0029 0.0328
Trypanosoma cruzi phosphoglycerate mutase family member 5, putative 0.0042 0.0029 0.0029
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0227 0.0792 0.8837
Mycobacterium ulcerans phosphoglyceromutase 0.0042 0.0029 0.005
Plasmodium vivax glutathione reductase, putative 0.01 0.0267 1
Leishmania major hypothetical protein, conserved 0.0042 0.0029 0.0029
Trypanosoma cruzi trypanothione reductase, putative 0.01 0.0267 0.0267
Mycobacterium ulcerans hypothetical protein 0.1457 0.5844 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2427 0.9829 0.9829
Toxoplasma gondii thioredoxin reductase 0.01 0.0267 1
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0042 0.0029 0.0029
Giardia lamblia Hypothetical protein 0.1457 0.5844 1
Trypanosoma cruzi phosphoglycerate mutase, putative 0.0042 0.0029 0.0029
Schistosoma mansoni phosphoglycerate mutase 0.0042 0.0029 0.0029
Trypanosoma brucei phosphoglycerate mutase protein, putative 0.0042 0.0029 0.0029
Leishmania major hypothetical protein, conserved 0.0042 0.0029 0.0029
Treponema pallidum phosphoglyceromutase 0.0042 0.0029 1
Echinococcus granulosus phosphoglycerate mutase 0.0042 0.0029 0.0029
Leishmania major hypothetical protein, unknown function 0.0042 0.0029 0.0029
Loa Loa (eye worm) transcription factor SMAD2 0.014 0.0432 0.0404
Plasmodium vivax thioredoxin reductase, putative 0.01 0.0267 1
Trypanosoma brucei Histidine phosphatase superfamily (branch 1), putative 0.0042 0.0029 0.0029
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0029 0.0941
Brugia malayi UBASH3A protein homolog 0.0042 0.0029 0.068
Echinococcus granulosus phosphoglycerate mutase 0.0042 0.0029 0.0029
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0042 0.0029 0.0029
Toxoplasma gondii phosphoglycerate mutase 0.0042 0.0029 0.1099
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0227 0.0792 0.8837
Leishmania major hypothetical protein, conserved 0.0042 0.0029 0.0029
Echinococcus granulosus phosphoglycerate mutase 0.0042 0.0029 0.0029
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2469 1 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0111 0.0312 0.0284
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0042 0.0029 0.0029
Leishmania major phosphoglycerate mutase, putative 0.0042 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.2427 0.9829 0.9828
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0042 0.0029 0.0941
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0111 0.0312 0.0312

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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