Detailed information for compound 450430

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.824 | Formula: C16H22ClN4O3-
  • H donors: 0 H acceptors: 3 LogP: 1.7 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1n[n+]([O-])c2c([n+]1[O-])cc(cc2)OCCN1CCCCC1.[Cl-]
  • InChi: 1S/C16H22N4O3.ClH/c1-2-16-17-20(22)14-7-6-13(12-15(14)19(16)21)23-11-10-18-8-4-3-5-9-18;/h6-7,12H,2-5,8-11H2,1H3;1H/p-1
  • InChiKey: HUPFDPKACJNHOR-UHFFFAOYSA-M  


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
Loa Loa (eye worm) hypothetical protein 0.0096 0.2657 0.2643
Loa Loa (eye worm) hypothetical protein 0.0221 0.6547 0.654
Trypanosoma brucei cdc2-related kinase 3 0.0226 0.6711 0.8944
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0125 0.3571 1
Entamoeba histolytica protein kinase, putative 0.0101 0.2821 0.3761
Brugia malayi RNA, U transporter 1 0.0088 0.2429 0.3045
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0226 0.6711 0.8948
Echinococcus multilocularis muscleblind protein 1 0.0161 0.4688 0.4678
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0226 0.6711 0.6704
Loa Loa (eye worm) hypothetical protein 0.0265 0.7933 0.7929
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0251 0.75 0.7495
Brugia malayi Protein kinase domain containing protein 0.0101 0.2821 0.354
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0019 0.0019
Echinococcus multilocularis cyclin dependent kinase 5 0.0226 0.6711 0.6704
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0251 0.75 1
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0101 0.2821 0.3579
Brugia malayi hypothetical protein 0.0247 0.7353 0.9267
Schistosoma mansoni importin beta-1 0.0031 0.0647 0.0647
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1214 0.1214
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0647 0.083
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0017 0.0212 0.0248
Schistosoma mansoni hypothetical protein 0.0038 0.0848 0.0848
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0017 0.0212 0.5
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0033 0.0696 0.0928
Brugia malayi hypothetical protein 0.0038 0.0848 0.1047
Onchocerca volvulus 0.005 0.1245 0.1639
Mycobacterium tuberculosis Probable reductase 0.0112 0.318 0.8837
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.1214 0.1197
Loa Loa (eye worm) ATP-dependent DNA helicase 0.002 0.0308 0.0289
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1214 0.1197
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0019 0.0019
Trypanosoma cruzi cdc2-related kinase 1 0.0226 0.6711 0.8917
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.0308 0.041
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0101 0.2821 0.2807
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.0464 0.0346
Echinococcus granulosus thioredoxin glutathione reductase 0.0049 0.1214 0.1198
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0101 0.2821 0.3579
Trypanosoma brucei cdc2-related kinase 1 0.0226 0.6711 0.8944
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1214 0.1197
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0226 0.6711 0.6704
Entamoeba histolytica hypothetical protein 0.0038 0.0848 0.113
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0112 0.318 0.8837
Entamoeba histolytica cell division protein kinase 2, putative 0.0226 0.6711 0.8948
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0013 0.0071 0.0065
Echinococcus granulosus ATP dependent DNA helicase Q1 0.002 0.0308 0.0289
Giardia lamblia Kinase, CMGC CDK 0.0226 0.6711 0.8917
Brugia malayi Importin beta-1 subunit 0.0031 0.0647 0.0793
Schistosoma mansoni survival motor neuron protein 0.005 0.1245 0.1245
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0101 0.2821 0.3738
Echinococcus multilocularis protein kinase shaggy 0.0251 0.75 0.7495
Onchocerca volvulus 0.0251 0.75 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0226 0.6711 0.8917
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0647 0.083
Echinococcus multilocularis cyclin dependent kinase 1 0.0226 0.6711 0.6704
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0019 0.0019
Entamoeba histolytica protein kinase domain containing protein 0.0101 0.2821 0.3761
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0464 0.0346
Echinococcus multilocularis snurportin 1 0.0332 1 1
Plasmodium falciparum protein kinase 5 0.0226 0.6711 0.8917
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0019 0.0019
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0017 0.0212 0.0248
Schistosoma mansoni hypothetical protein 0.005 0.1245 0.1245
Plasmodium vivax glycogen synthase kinase 3, putative 0.0251 0.75 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0848 0.083
Brugia malayi Muscleblind-like protein 0.0161 0.4688 0.59
Loa Loa (eye worm) hypothetical protein 0.0031 0.0647 0.0629
Plasmodium vivax protein kinase Crk2 0.0226 0.6711 0.8917
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0019 0.0019
Entamoeba histolytica hypothetical protein 0.0038 0.0848 0.113
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0017 0.0212 0.0248
Entamoeba histolytica protein kinase, putative 0.0101 0.2821 0.3761
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0112 0.318 0.8837
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0019 0.0019
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0464 0.0346
Entamoeba histolytica protein kinase domain containing protein 0.0251 0.75 1
Plasmodium falciparum glycogen synthase kinase 3 0.0251 0.75 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0251 0.75 0.7495
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0464 0.0346
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0226 0.6711 0.6704
Brugia malayi Bloom's syndrome protein homolog 0.0049 0.12 0.1493
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0019 0.0019
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0019 0.0019
Trypanosoma cruzi cdc2-related kinase 1 0.0226 0.6711 0.8917
Echinococcus granulosus importin subunit beta 1 0.0031 0.0647 0.0629
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0848 0.0848
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0013 0.0071 0.0065
Entamoeba histolytica protein kinase, putative 0.0251 0.75 1
Plasmodium falciparum importin beta, putative 0.0031 0.0647 0.0597
Schistosoma mansoni serine/threonine protein kinase 0.0101 0.2821 0.2821
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1214 0.1214
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0251 0.75 0.7495
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0049 0.1214 0.2985
Treponema pallidum NADH oxidase 0.0017 0.0212 1
Giardia lamblia Kinase, CMGC GSK 0.0251 0.75 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0125 0.3571 1
Trichomonas vaginalis CMGC family protein kinase 0.0226 0.6711 0.8917
Echinococcus granulosus cyclin dependent kinase 1 0.0226 0.6711 0.6704
Schistosoma mansoni coup transcription factor 0.0011 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0161 0.4688 0.4678
Schistosoma mansoni DNA helicase recq1 0.002 0.0308 0.0308
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.1245 0.1549
Trypanosoma brucei protein kinase, putative 0.0251 0.75 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0212 0.5
Echinococcus granulosus dual specificity 0.0101 0.2821 0.2807
Echinococcus multilocularis muscleblind protein 0.0161 0.4688 0.4678
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.002 0.0308 0.0289
Echinococcus granulosus cyclin dependent kinase 5 0.0226 0.6711 0.6704
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1214 0.1197
Toxoplasma gondii NADPH-glutathione reductase 0.0017 0.0212 0.0282
Echinococcus multilocularis importin subunit beta 1 0.0031 0.0647 0.0629
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.0308 0.041
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1214 0.1197
Trypanosoma cruzi trypanothione reductase, putative 0.0049 0.1214 0.1376
Brugia malayi Protein kinase domain containing protein 0.0226 0.6711 0.8455
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0148 0.4302 0.4291
Trypanosoma cruzi cdc2-related kinase 3 0.0226 0.6711 0.8917
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0043 0.1016 0.1103
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0848 0.083
Schistosoma mansoni blooms syndrome DNA helicase 0.0039 0.088 0.088
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0017 0.0212 0.0212
Giardia lamblia Kinase, CMGC GSK 0.0251 0.75 1
Plasmodium falciparum thioredoxin reductase 0.0049 0.1214 0.1376
Loa Loa (eye worm) thioredoxin reductase 0.0049 0.1214 0.1198
Echinococcus granulosus ATP dependent DNA helicase Q5 0.002 0.0308 0.0289
Echinococcus multilocularis cyclin dependent kinase 0.0226 0.6711 0.6704
Entamoeba histolytica recQ family helicase, putative 0.0026 0.0492 0.0656
Plasmodium vivax thioredoxin reductase, putative 0.0049 0.1214 0.1376
Echinococcus multilocularis survival motor neuron protein 1 0.0247 0.7353 0.7348
Entamoeba histolytica hypothetical protein 0.0038 0.0848 0.113
Trichomonas vaginalis DNA helicase recq, putative 0.0049 0.12 0.1356
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0212 0.5
Echinococcus granulosus bloom syndrome protein 0.0049 0.12 0.1184
Entamoeba histolytica cell division protein kinase 2, putative 0.0226 0.6711 0.8948
Toxoplasma gondii thioredoxin reductase 0.0049 0.1214 0.1619
Plasmodium vivax glutathione reductase, putative 0.0049 0.1214 0.1376
Trichomonas vaginalis CMGC family protein kinase 0.0251 0.75 1
Echinococcus granulosus cyclin dependent kinase 0.0226 0.6711 0.6704
Loa Loa (eye worm) glutathione reductase 0.0049 0.1214 0.1198
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0019 0.0019
Schistosoma mansoni hypothetical protein 0.0332 1 1
Trypanosoma brucei trypanothione reductase 0.0049 0.1214 0.1589
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0125 0.3571 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0017 0.0212 0.0193
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0026 0.0492 0.0385
Echinococcus multilocularis thioredoxin glutathione reductase 0.0049 0.1214 0.1198
Brugia malayi intracellular kinase 0.0251 0.75 0.9453
Loa Loa (eye worm) hypothetical protein 0.0247 0.7353 0.7348
Echinococcus granulosus protein kinase shaggy 0.0251 0.75 0.7495
Trichomonas vaginalis DNA helicase recq, putative 0.0026 0.0492 0.0385
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0251 0.75 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0017 0.0212 0.5
Entamoeba histolytica hypothetical protein 0.0038 0.0848 0.113
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0017 0.0212 0.0244
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0101 0.2821 0.3579
Mycobacterium tuberculosis Probable oxidoreductase 0.0125 0.3571 1
Entamoeba histolytica protein kinase domain containing protein 0.0251 0.75 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0019 0.0019
Echinococcus multilocularis cyclin dependent kinase 1 0.0226 0.6711 0.6704
Trypanosoma cruzi cdc2-related kinase 3 0.0226 0.6711 0.8917
Trichomonas vaginalis CMGC family protein kinase 0.0251 0.75 1
Toxoplasma gondii HEAT repeat-containing protein 0.0031 0.0647 0.0862
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0017 0.0212 0.5
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.0308 0.0365
Trichomonas vaginalis DNA helicase recq1, putative 0.0049 0.12 0.1356
Echinococcus multilocularis dual specificity 0.0101 0.2821 0.2807
Loa Loa (eye worm) hypothetical protein 0.0096 0.2657 0.2643
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0226 0.6711 0.6704
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0017 0.0212 0.0248
Leishmania major importin beta-1 subunit, putative 0.0025 0.0464 0.0346
Plasmodium vivax importin-beta 2, putative 0.0031 0.0647 0.0597
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0017 0.0212 0.0282
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0112 0.318 0.8837
Brugia malayi glutathione reductase 0.0049 0.1214 0.1511
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0026 0.0492 0.0385
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0017 0.0212 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0226 0.6711 0.6711
Brugia malayi cell division control protein 2 homolog 0.0226 0.6711 0.8455
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0251 0.75 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0251 0.75 0.7495
Brugia malayi photoreceptor-specific nuclear receptor 0.0265 0.7933 1
Trichomonas vaginalis CMGC family protein kinase 0.0226 0.6711 0.8917
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0019 0.0019
Plasmodium falciparum glutathione reductase 0.0049 0.1214 0.1376
Echinococcus granulosus survival motor neuron protein 1 0.0247 0.7353 0.7348
Echinococcus multilocularis bloom syndrome protein 0.0049 0.12 0.1184
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0033 0.0708 0.0681
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.1214 0.151
Brugia malayi Thioredoxin reductase 0.0049 0.1214 0.1511
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0226 0.6711 0.8917
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1214 0.1214
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0112 0.318 0.8837
Mycobacterium tuberculosis Probable dehydrogenase 0.0112 0.318 0.8837
Trichomonas vaginalis CMGC family protein kinase 0.0226 0.6711 0.8917
Schistosoma mansoni DNA helicase recq5 0.002 0.0308 0.0308
Entamoeba histolytica hypothetical protein 0.0025 0.0464 0.0619
Giardia lamblia Sgs1 DNA helicase, putative 0.002 0.0308 0.0131
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.0308 0.0365
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0251 0.75 0.75
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0017 0.0212 0.0193
Schistosoma mansoni serine/threonine protein kinase 0.0226 0.6711 0.6711
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.002 0.0308 0.0289
Loa Loa (eye worm) hypothetical protein 0.0161 0.4688 0.4678
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0026 0.0492 0.0623
Loa Loa (eye worm) hypothetical protein 0.002 0.0308 0.0289
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.002 0.0308 0.0131
Loa Loa (eye worm) RecQ helicase 0.0049 0.12 0.1184
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0332 1 1
Echinococcus granulosus muscleblind protein 0.0161 0.4688 0.4678
Giardia lamblia Kinase, CMGC CDK 0.0226 0.6711 0.8917
Leishmania major trypanothione reductase 0.0049 0.1214 0.1376
Entamoeba histolytica hypothetical protein 0.0101 0.2821 0.3761

Activities

Activity type Activity value Assay description Source Reference
Solubility > 48 mM Solubility in culture medium in presence of 5% fetal calf serum ChEMBL. 18052317

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

1 literature reference was collected for this gene.

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