Detailed information for compound 1596980

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.315 | Formula: C21H20Cl2N4O3
  • H donors: 1 H acceptors: 2 LogP: 2.76 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1cc2[nH]n(c(=O)c2c2n1CCCN(C2)Cc1ccoc1)c1ccccc1Cl.Cl
  • InChi: 1S/C21H19ClN4O3.ClH/c22-15-4-1-2-5-17(15)26-21(28)20-16(23-26)10-19(27)25-8-3-7-24(12-18(20)25)11-14-6-9-29-13-14;/h1-2,4-6,9-10,13,23H,3,7-8,11-12H2;1H
  • InChiKey: HFRQYJDSQNBVQZ-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens NADPH oxidase, EF-hand calcium binding domain 5 Starlite/ChEMBL References
Homo sapiens NADPH oxidase 1 Starlite/ChEMBL References
Homo sapiens NADPH oxidase 4 Starlite/ChEMBL References
Homo sapiens cytochrome b-245, beta polypeptide Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) blistered cuticle protein 3 Get druggable targets OG5_127219 All targets in OG5_127219
Brugia malayi Blistered cuticle protein 3 Get druggable targets OG5_127219 All targets in OG5_127219
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127219 All targets in OG5_127219
Onchocerca volvulus Dual oxidase homolog Get druggable targets OG5_127219 All targets in OG5_127219

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Blistered cuticle protein 3 NADPH oxidase, EF-hand calcium binding domain 5 737 aa 730 aa 25.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.021 0.0713 0.0713
Toxoplasma gondii isocitrate dehydrogenase 0.1726 1 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.1726 1 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.1726 1 1
Leishmania major isocitrate dehydrogenase, putative 0.021 0.0713 0.0372
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.1726 1 1
Brugia malayi Blistered cuticle protein 3 0.0244 0.0925 0.0228
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.021 0.0713 0.5
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.021 0.0713 0.5
Entamoeba histolytica tartrate dehydrogenase, putative 0.021 0.0713 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1726 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0244 0.0925 0.0925
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.021 0.0713 0.0713
Toxoplasma gondii isocitrate dehydrogenase 0.1726 1 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1726 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.1726 1 1
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.021 0.0713 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.1726 1 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.1726 1 1
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.021 0.0713 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1726 1 1
Onchocerca volvulus Dual oxidase homolog 0.0244 0.0925 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.1726 1 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1726 1 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.1726 1 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1726 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.1726 1 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.1726 1 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1726 1 1
Brugia malayi Isocitrate dehydrogenase 0.1726 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (functional) = 111 nM Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay ChEMBL. 22041175
Ki (functional) = 200 nM Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay ChEMBL. 22041175
Ki (functional) = 955 nM Antagonist activity at human NOX5 assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay ChEMBL. 22041175
Ki (functional) = 1020 nM Antagonist activity at human NOX2 in human polymorphonuclear cell membrane assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay ChEMBL. 22041175

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.