Detailed information for compound 1057476

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.461 | Formula: C23H23N5O2
  • H donors: 1 H acceptors: 4 LogP: 2.78 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)C(c1cccnc1)N1CCC(CC1)NC(=O)c1ocnc1C
  • InChi: 1S/C23H23N5O2/c1-16-22(30-15-26-16)23(29)27-20-8-11-28(12-9-20)21(19-3-2-10-25-14-19)18-6-4-17(13-24)5-7-18/h2-7,10,14-15,20-21H,8-9,11-12H2,1H3,(H,27,29)
  • InChiKey: HHCVNVJXLOBCLV-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
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0103 0.4084 1
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0103 0.4084 1
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0103 0.4084 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0424 0.1038
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0103 0.4084 1
Giardia lamblia Farnesyl diphosphate synthase 0.0103 0.4084 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1396 0.1396
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0026 0.0456 0.0475
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0026 0.0456 0.0087
Loa Loa (eye worm) polyprenyl synthetase 0.0103 0.4084 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0144 0.015
Schistosoma mansoni DNA polymerase eta 0.0019 0.0144 0.0144
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1396 0.1396
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0026 0.0456 0.5
Mycobacterium tuberculosis Probable multifunctional geranylgeranyl pyrophosphate synthetase IdsA1 (GGPP synthetase) (ggppsase) (geranylgeranyl diphosphate 0.0026 0.0456 0.079
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0103 0.4084 0.4084
Schistosoma mansoni trans-prenyltransferase 0.0026 0.0456 0.0456
Onchocerca volvulus Bile acid receptor homolog 0.0016 0 0.5
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0026 0.0456 0.079
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0424 0.071
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0144 0.0144
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.022 0.9594 1
Leishmania major polyprenyl synthase, putative 0.0026 0.0456 0.079
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1396 0.1396
Brugia malayi hypothetical protein 0.0016 0.0001 0.0003
Trypanosoma cruzi polyprenyl synthase, putative 0.0026 0.0456 0.079
Echinococcus multilocularis dna polymerase eta 0.0019 0.0144 0.015
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0144 0.0353
Schistosoma mansoni retinoic acid receptor RXR 0.0228 1 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0026 0.0456 1
Leishmania major hypothetical protein, conserved 0.0025 0.0424 0.071
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0424 0.071
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1396 0.3417
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0026 0.0456 0.1116
Echinococcus granulosus dna polymerase kappa 0.0019 0.0144 0.0144
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0016 0 0.5
Schistosoma mansoni glutathione synthetase 0.0026 0.0456 0.0456
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0103 0.4084 0.4257
Mycobacterium tuberculosis Probable polyprenyl-diphosphate synthase GrcC2 (polyprenyl pyrophosphate synthetase) 0.0026 0.0456 0.079
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0103 0.4084 0.4084
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0026 0.0456 0.5
Leishmania major solanesyl-diphosphate synthase, putative 0.0026 0.0456 0.079
Trypanosoma brucei solanesyl-diphosphate synthase, putative 0.0026 0.0456 0.079
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1396 0.1455
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0103 0.4084 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0144 0.0353
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0103 0.4084 1
Trypanosoma cruzi solanesyl-diphosphate synthase 0.0026 0.0456 0.079
Echinococcus granulosus dna polymerase eta 0.0019 0.0144 0.0144
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0026 0.0456 0.079
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0103 0.4084 1
Leishmania major farnesyl pyrophosphate synthase 0.0103 0.4084 1
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0026 0.0456 0.0456
Plasmodium falciparum octaprenyl pyrophosphate synthase 0.0026 0.0456 0.0087
Mycobacterium ulcerans polyprenyl synthetase IdsB 0.0026 0.0456 0.079
Trypanosoma cruzi polyprenyl synthase, putative 0.0026 0.0456 0.079
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0144 0.0353
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0026 0.0456 0.0456
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0026 0.0456 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0144 0.0144
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0026 0.0456 0.0456
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0026 0.0456 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1396 0.1396
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0103 0.4084 1
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0026 0.0456 0.0475
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0103 0.4084 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1396 0.1455
Plasmodium vivax octaprenyl pyrophosphate synthase, putative 0.0026 0.0456 0.0087
Loa Loa (eye worm) polyprenyl synthetase 0.0026 0.0456 0.1116
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1396 0.1396
Treponema pallidum octaprenyl-diphosphate synthase 0.0026 0.0456 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0144 0.0353
Onchocerca volvulus 0.0016 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0424 0.071
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0103 0.4084 1
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0026 0.0456 0.1116
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0144 0.015
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0026 0.0456 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0026 0.0456 0.5
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0026 0.0456 0.0456
Brugia malayi Polyprenyl synthetase family protein 0.0026 0.0456 0.1116
Brugia malayi hypothetical protein 0.0025 0.0424 0.1038
Brugia malayi Polyprenyl synthetase family protein 0.0103 0.4084 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0103 0.4084 1
Mycobacterium tuberculosis Possible polyprenyl synthetase IdsB (polyprenyl transferase) (polyprenyl diphosphate synthase) 0.0026 0.0456 0.079
Mycobacterium ulcerans polyprenyl diphosphate synthetase, GrcC1 0.0026 0.0456 0.079
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0026 0.0456 0.0475
Onchocerca volvulus Protein ultraspiracle homolog 0.0016 0 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0144 0.0144
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1396 0.3417
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0103 0.4084 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.183 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference
IC90 (functional) = 0.3195 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23

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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