Detailed information for compound 437585

Basic information

Technical information
  • TDR Targets ID: 437585
  • Name: N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]- 3,4-dihydro-2H-quinolin-3-yl]-N-(2-imidazol-1 -ylethyl)pyridine-2-sulfonamide
  • MW: 502.591 | Formula: C25H26N8O2S
  • H donors: 0 H acceptors: 6 LogP: 1.31 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1ccc2c(c1)CC(CN2Cc1cncn1C)N(S(=O)(=O)c1ccccn1)CCn1ccnc1
  • InChi: 1S/C25H26N8O2S/c1-30-18-28-15-23(30)17-32-16-22(13-21-12-20(14-26)5-6-24(21)32)33(11-10-31-9-8-27-19-31)36(34,35)25-4-2-3-7-29-25/h2-9,12,15,18-19,22H,10-11,13,16-17H2,1H3
  • InChiKey: BXQZQOMDUATPCI-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[6-cyano-1-[(3-methyl-4-imidazolyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-[2-(1-imidazolyl)ethyl]-2-pyridinesulfonamide

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
Schistosoma mansoni malate dehydrogenase 0.0274 0.8156 0.8156
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0274 0.8156 1
Echinococcus multilocularis lactate dehydrogenase a 0.0315 1 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0274 0.8156 0.8156
Plasmodium vivax lactate dehydrogenase 0.0315 1 1
Entamoeba histolytica malate dehydrogenase,cytoplasmic, putative 0.0274 0.8156 0.71
Leishmania major malate dehydrogenase 0.0252 0.7163 0.5538
Trichomonas vaginalis malate dehydrogenase, putative 0.0274 0.8156 1
Plasmodium vivax malate dehydrogenase, putative 0.0315 1 1
Echinococcus multilocularis malate dehydrogenase 0.0252 0.7163 0.7163
Entamoeba histolytica malate dehydrogenase, putative 0.0274 0.8156 0.71
Trichomonas vaginalis malate dehydrogenase, putative 0.0274 0.8156 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0194 0.4516 0.5527
Trichomonas vaginalis malate dehydrogenase, putative 0.0274 0.8156 1
Toxoplasma gondii malate dehydrogenase MDH 0.0315 1 0.5
Echinococcus multilocularis lactate dehydrogenase protein 0.0315 1 1
Echinococcus granulosus roundabout 2 0.0109 0.0699 0.0699
Brugia malayi Immunoglobulin I-set domain containing protein 0.0118 0.1086 0.1086
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0274 0.8156 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0274 0.8156 1
Echinococcus multilocularis L lactate dehydrogenase 0.0121 0.1228 0.1228
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0118 0.1086 0.1086
Trichomonas vaginalis malate dehydrogenase, putative 0.0274 0.8156 1
Schistosoma mansoni malate dehydrogenase 0.0315 1 1
Loa Loa (eye worm) hypothetical protein 0.0109 0.0699 0.0699
Trypanosoma brucei malate dehydrogenase-related 0.0194 0.4516 0.1935
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0274 0.8156 0.8156
Echinococcus multilocularis malate dehydrogenase 0.0252 0.7163 0.7163
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0252 0.7163 0.7799
Loa Loa (eye worm) hypothetical protein 0.0109 0.0699 0.0699
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.0252 0.7163 0.7163
Trichomonas vaginalis malate dehydrogenase, putative 0.0274 0.8156 1
Brugia malayi Protein kinase domain containing protein 0.0174 0.3642 0.3642
Echinococcus granulosus L lactate dehydrogenase 0.0121 0.1228 0.1228
Leishmania major cytosolic malate dehydrogenase 0.0274 0.8156 0.71
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0252 0.7163 0.7799
Echinococcus granulosus lactate dehydrogenase a 0.0315 1 1
Echinococcus granulosus dual specificity 0.0174 0.3642 0.3642
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0315 1 0.5
Plasmodium falciparum L-lactate dehydrogenase 0.0315 1 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0194 0.4516 0.1935
Trichomonas vaginalis malate dehydrogenase, putative 0.0274 0.8156 1
Loa Loa (eye worm) hypothetical protein 0.0173 0.3581 0.3581
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0274 0.8156 1
Loa Loa (eye worm) malate dehydrogenase 0.0252 0.7163 0.7163
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0109 0.0699 0.0699
Toxoplasma gondii lactate dehydrogenase LDH1 0.0315 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0173 0.3581 0.3581
Echinococcus multilocularis roundabout 2 0.0109 0.0699 0.0699
Trypanosoma brucei glycosomal malate dehydrogenase 0.0252 0.7163 0.7799
Echinococcus multilocularis lactate dehydrogenase a 0.0315 1 1
Echinococcus granulosus lactate dehydrogenase protein 0.0315 1 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0274 0.8156 0.8156
Trypanosoma cruzi malate dehydrogenase, putative 0.0252 0.7163 0.7799
Leishmania major mitochondrial malate dehydrogenase 0.0252 0.7163 0.5538
Loa Loa (eye worm) hypothetical protein 0.0109 0.0699 0.0699
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0274 0.8156 1
Echinococcus granulosus malate dehydrogenase 0.0252 0.7163 0.7163
Toxoplasma gondii lactate dehydrogenase LDH2 0.0315 1 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0274 0.8156 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0274 0.8156 1
Echinococcus granulosus L lactate dehydrogenase B chain 0.0315 1 1
Leishmania major malate dehydrogenase, putative 0.0315 1 1
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0274 0.8156 0.8156
Schistosoma mansoni L-lactate dehydrogenase 0.0194 0.4516 0.4516
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0274 0.8156 1
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0315 1 1
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0274 0.8156 0.5
Schistosoma mansoni cell adhesion molecule 0.0109 0.0699 0.0699
Chlamydia trachomatis malate dehydrogenase 0.0274 0.8156 0.5
Echinococcus granulosus lactate dehydrogenase a 0.0315 1 1
Schistosoma mansoni malate dehydrogenase 0.0252 0.7163 0.7163
Echinococcus granulosus cytosolic malate dehydrogenase 0.0274 0.8156 0.8156
Trichomonas vaginalis malate dehydrogenase, putative 0.0274 0.8156 1
Entamoeba histolytica malate dehydrogenase, putative 0.0315 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0274 0.8156 1
Giardia lamblia Malate dehydrogenase 0.0274 0.8156 0.5
Leishmania major glycosomal malate dehydrogenase 0.0252 0.7163 0.5538
Trypanosoma brucei cytosolic malate dehydrogenase 0.0274 0.8156 1
Mycobacterium ulcerans malate dehydrogenase 0.0274 0.8156 0.5
Leishmania major malate dehydrogenase, putative 0.0194 0.4516 0.1374
Echinococcus granulosus twitchin 0.0095 0.0061 0.0061
Trichomonas vaginalis malate dehydrogenase, putative 0.0274 0.8156 1
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0174 0.3642 0.3642
Plasmodium falciparum malate dehydrogenase 0.0315 1 1
Echinococcus multilocularis lactate dehydrogenase a 0.0315 1 1
Echinococcus granulosus malate dehydrogenase 0.0252 0.7163 0.7163
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0274 0.8156 0.5
Schistosoma mansoni L-lactate dehydrogenase 0.0315 1 1
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0252 0.7163 0.7799
Trichomonas vaginalis malate dehydrogenase, putative 0.0175 0.3658 0.4473
Echinococcus multilocularis dual specificity 0.0174 0.3642 0.3642
Loa Loa (eye worm) malate dehydrogenase 0.0274 0.8156 0.8156
Schistosoma mansoni serine/threonine protein kinase 0.0174 0.3642 0.3642
Schistosoma mansoni malate dehydrogenase 0.0274 0.8156 0.8156
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0252 0.7163 0.7799
Loa Loa (eye worm) hypothetical protein 0.0315 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 12 nM Antimalarial activity against Plasmodium falciparum 3D7 ChEMBL. 17722901
ED50 (functional) = 12 nM Antimalarial activity against Plasmodium falciparum 3D7 ChEMBL. 17722901
ED50 (functional) = 16 nM Antimalarial activity against Plasmodium falciparum K1 ChEMBL. 17722901
ED50 (functional) = 16 nM Antimalarial activity against Plasmodium falciparum K1 ChEMBL. 17722901
Inhibition (binding) = 67 % Inhibition of plasmodium falciparum protein farnesyltransferase at 0.5 nM by scintillation proximity assay ChEMBL. 17722901
Inhibition (binding) = 91 % Inhibition of plasmodium falciparum protein farnesyltransferase at 5 nM by scintillation proximity assay ChEMBL. 17722901
Inhibition (binding) = 95 % Inhibition of plasmodium falciparum protein farnesyltransferase at 50 nM by scintillation proximity assay ChEMBL. 17722901

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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