Detailed information for compound 1863458

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 618.637 | Formula: C32H45Cl2N5O3
  • H donors: 5 H acceptors: 2 LogP: 5.5 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCCCC[C@@H](C(=O)NCc1ccccc1)N[C@H](Cc1ccccc1)CNC(=O)NCCc1ccc(cc1)OC.Cl.Cl
  • InChi: 1S/C32H43N5O3.2ClH/c1-40-29-17-15-25(16-18-29)19-21-34-32(39)36-24-28(22-26-10-4-2-5-11-26)37-30(14-8-9-20-33)31(38)35-23-27-12-6-3-7-13-27;;/h2-7,10-13,15-18,28,30,37H,8-9,14,19-24,33H2,1H3,(H,35,38)(H2,34,36,39);2*1H/t28-,30+;;/m1../s1
  • InChiKey: ZZXGSADTVORBEM-SGZJRTIYSA-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
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0071 0.6833 0.6823
Echinococcus multilocularis chaperonin containing TCP1, subunit 2 (beta) 0.0026 0.2216 0.2191
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0091 0.889 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.006 0.5684 0.567
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0091 0.889 0.5
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0091 0.889 0.8886
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0359 0.1619
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0102 1 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.1302 0.1274
Brugia malayi Probable ClpP-like protease 0.0091 0.889 0.8886
Loa Loa (eye worm) T-complex protein 1 0.0026 0.2216 0.2191
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 1 1
Toxoplasma gondii hypothetical protein 0.0031 0.279 0.1961
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0026 0.2216 0.2191
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.1302 0.1274
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0359 0.1619
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0031 0.279 0.1961
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0102 1 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0359 0.1619
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.3002 0.2979
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0433 0.0403
Trypanosoma brucei T-complex protein 1, beta subunit, putative 0.0026 0.2216 1
Trichomonas vaginalis GTP-binding protein (q) alpha-11 subunit, gna11, putative 0.0004 0.0032 0.0144
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0359 0.1619
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0091 0.889 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0433 0.0403
Loa Loa (eye worm) hypothetical protein 0.0091 0.889 0.8886
Entamoeba histolytica hypothetical protein 0.0038 0.3496 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.1302 0.1274
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0359 0.1619
Trichomonas vaginalis GTP-binding protein (O) alpha subunit, gnao, putative 0.0004 0.0032 0.0144
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0091 0.889 1
Entamoeba histolytica hypothetical protein 0.0038 0.3496 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 1 1
Schistosoma mansoni cpg binding protein 0.0035 0.3197 0.3175
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.3496 0.3475
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0091 0.889 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0091 0.889 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0063 0.6059 0.6269
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0642 0.0612
Loa Loa (eye worm) histone methyltransferase 0.001 0.0642 0.0612
Leishmania major T-complex protein 1, beta subunit, putative 0.0026 0.2216 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0642 0.0612
Plasmodium vivax T-complex protein 1 subunit beta, putative 0.0026 0.2216 0.1205
Trichomonas vaginalis chaperonin, putative 0.0026 0.2216 1
Schistosoma mansoni cpg binding protein 0.0033 0.3002 0.2979
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.006 0.5684 0.4744
Echinococcus granulosus cpg binding protein 0.0035 0.3197 0.3175
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0359 0.1619
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0091 0.889 0.5
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0628 0.0598
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0091 0.889 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0091 0.889 0.8886
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0359 0.1619
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0359 0.1619
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.1302 0.1274
Plasmodium falciparum T-complex protein 1 subunit beta 0.0026 0.2216 0.1205
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.3496 0.3475
Trypanosoma cruzi T-complex protein 1, beta subunit, putative 0.0026 0.2216 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.1302 0.1274
Toxoplasma gondii t-complex protein beta subunit 0.0026 0.2216 0.1205
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0091 0.889 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0102 1 1
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0026 0.2216 0.2191
Giardia lamblia TCP-1 chaperonin subunit beta 0.0026 0.2216 0.5
Brugia malayi Isocitrate dehydrogenase 0.0017 0.1302 0.1274
Echinococcus multilocularis cpg binding protein 0.0035 0.3197 0.3175
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0359 0.1619
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0359 0.1619
Brugia malayi isocitrate dehydrogenase 0.0017 0.1302 0.1274
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0433 0.0403
Schistosoma mansoni cpg binding protein 0.0035 0.3197 0.3175
Echinococcus granulosus peptidase Clp S14 family 0.006 0.5684 0.567
Echinococcus granulosus chaperonin containing TCP1 subunit 2 beta 0.0026 0.2216 0.2191
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0359 0.1619
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0359 0.1619
Trichomonas vaginalis GTP-binding protein (z) alpha subunit, gnaz, putative 0.0004 0.0032 0.0144
Entamoeba histolytica hypothetical protein 0.0038 0.3496 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0359 0.1619
Schistosoma mansoni peptidase Clp (S14 family) 0.0091 0.889 0.8886
Brugia malayi CXXC zinc finger family protein 0.0033 0.3002 0.2979
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 1 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.006 0.5684 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0359 0.1619
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0004 0.0032 0.0144
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0102 1 1
Trichomonas vaginalis G protein (olf) alpha subunit, gnal, putative 0.0004 0.0032 0.0144
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0031 0.279 0.1961
Trichomonas vaginalis chaperonin-60kD, ch60, putative 0.0026 0.2216 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.1302 0.1274
Entamoeba histolytica T-complex protein 1 beta subunit, putative 0.0026 0.2216 0.6306
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.006 0.5684 1
Schistosoma mansoni hypothetical protein 0.0038 0.3496 0.3475
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0359 0.1619
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0004 0.0032 0.0144
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.1302 0.1274
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0359 0.1619
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0091 0.889 0.5
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0004 0.0032 0.0144
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0433 0.0403
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0026 0.2216 0.2191
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.1302 0.1274
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0075 0.0043
Onchocerca volvulus 0.0033 0.3002 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.3496 0.3475
Entamoeba histolytica hypothetical protein 0.0038 0.3496 1
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0004 0.0032 0.0144
Trichomonas vaginalis helicase, putative 0.0008 0.0359 0.1619
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0359 0.1619
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0433 0.0403
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0102 1 1
Brugia malayi hypothetical protein 0.0038 0.3496 0.3475
Brugia malayi T-complex protein 1, beta subunit 0.0026 0.2216 0.2191
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0091 0.889 1
Brugia malayi T-complex protein 1, beta subunit 0.0026 0.2216 0.2191

Activities

No activities found for this compound.

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

No literature references available for this target.

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