Detailed information for compound 1192353

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.927 | Formula: C22H26ClN5O3
  • H donors: 1 H acceptors: 3 LogP: 1.4 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)C(=O)CCCn1c(=O)cc2c(c1C)c(=O)n([nH]2)c1ccccc1Cl
  • InChi: 1S/C22H26ClN5O3/c1-15-21-17(24-28(22(21)31)18-7-4-3-6-16(18)23)14-20(30)27(15)9-5-8-19(29)26-12-10-25(2)11-13-26/h3-4,6-7,14,24H,5,8-13H2,1-2H3
  • InChiKey: YYWQXACDBDCTHO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens NADPH oxidase 4 Starlite/ChEMBL References

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
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.1298 0.227
Echinococcus granulosus tar DNA binding protein 0.007 0.3366 0.5887
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0104 0.5718 0.5718
Brugia malayi Blistered cuticle protein 3 0.0041 0.1411 0.1411
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.4489 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.5131 0.8973
Schistosoma mansoni tar DNA-binding protein 0.007 0.3366 0.5887
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.4489 0.5
Schistosoma mansoni tar DNA-binding protein 0.007 0.3366 0.5887
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0104 0.5718 1
Entamoeba histolytica hypothetical protein 0.004 0.1298 0.227
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0095 0.5131 0.5131
Loa Loa (eye worm) blistered cuticle protein 3 0.0041 0.1411 0.1411
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.4489 1
Brugia malayi Probable ClpP-like protease 0.0086 0.4489 0.4489
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.003 0.0615 0.137
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0095 0.5131 0.5131
Onchocerca volvulus Huntingtin homolog 0.0135 0.7839 0.7483
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0086 0.4489 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0104 0.5718 1
Echinococcus granulosus peptidase Clp S14 family 0.0056 0.2453 0.429
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.5131 0.8973
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0086 0.4489 0.7851
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.003 0.0615 0.137
Schistosoma mansoni peptidase Clp (S14 family) 0.0086 0.4489 0.7851
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0056 0.2453 0.4744
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.2113 0.3695
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0041 0.1411 0.2468
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.1298 0.227
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.2113 0.3695
Loa Loa (eye worm) RNA binding protein 0.007 0.3366 0.3366
Schistosoma mansoni tar DNA-binding protein 0.007 0.3366 0.5887
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0086 0.4489 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.5131 0.8973
Schistosoma mansoni serine/threonine protein kinase 0.0104 0.5718 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.4489 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.5131 0.8973
Entamoeba histolytica hypothetical protein 0.004 0.1298 0.227
Schistosoma mansoni tar DNA-binding protein 0.007 0.3366 0.5887
Schistosoma mansoni hypothetical protein 0.004 0.1298 0.227
Brugia malayi RNA recognition motif domain containing protein 0.007 0.3366 0.3366
Brugia malayi RNA binding protein 0.007 0.3366 0.3366
Trypanosoma brucei polo-like protein kinase 0.0104 0.5718 1
Schistosoma mansoni transcription factor LCR-F1 0.004 0.1298 0.227
Trypanosoma cruzi polo-like protein kinase, putative 0.0104 0.5718 1
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.5718 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.5131 0.8973
Loa Loa (eye worm) hypothetical protein 0.0086 0.4489 0.4489
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.4489 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.7839 0.7839
Entamoeba histolytica serine/threonine protein kinase, putative 0.0104 0.5718 1
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.5718 1
Onchocerca volvulus Huntingtin homolog 0.0135 0.7839 0.7483
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0056 0.2453 1
Trypanosoma brucei ferric reductase transmembrane protein, putative 0.0041 0.1411 0.2468
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0056 0.2453 1
Loa Loa (eye worm) TAR-binding protein 0.007 0.3366 0.3366
Schistosoma mansoni kinase 0.0053 0.2207 0.386
Brugia malayi TAR-binding protein 0.007 0.3366 0.3366
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.4489 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.5718 1
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.5718 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0086 0.4489 0.7851
Entamoeba histolytica hypothetical protein 0.004 0.1298 0.227
Brugia malayi serine/threonine-protein kinase plk-2 0.0104 0.5718 0.5718
Schistosoma mansoni tar DNA-binding protein 0.007 0.3366 0.5887
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0086 0.4489 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0086 0.4489 1
Leishmania major ferric reductase, putative 0.0041 0.1411 0.2468
Entamoeba histolytica hypothetical protein 0.004 0.1298 0.227
Brugia malayi hypothetical protein 0.0135 0.7839 0.7839
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.003 0.0615 0.137
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.3366 0.3366
Onchocerca volvulus 0.0166 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.5718 1
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.5718 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.5131 0.8973
Loa Loa (eye worm) hypothetical protein 0.0135 0.7839 0.7839
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0041 0.1411 0.2468
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0104 0.5718 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0104 0.5718 1
Echinococcus multilocularis tar DNA binding protein 0.007 0.3366 0.5887
Onchocerca volvulus Serine\/threonine kinase homolog 0.0104 0.5718 0.5015
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.5131 0.8973
Brugia malayi hypothetical protein 0.004 0.1298 0.1298
Toxoplasma gondii hypothetical protein 0.003 0.0615 0.137
Giardia lamblia Kinase, PLK 0.0104 0.5718 1
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.5718 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0056 0.2453 0.429
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0086 0.4489 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 428 nM Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH ChEMBL. 20942471

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.