Detailed information for compound 918634

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.441 | Formula: C24H31Cl2N5O2
  • H donors: 3 H acceptors: 2 LogP: 3.88 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCCN(c1ccc(cc1)NC(=O)Nc1ccc(cc1)NC(=O)CN1CCCCC1)CCCl
  • InChi: 1S/C24H31Cl2N5O2/c25-12-16-31(17-13-26)22-10-8-21(9-11-22)29-24(33)28-20-6-4-19(5-7-20)27-23(32)18-30-14-2-1-3-15-30/h4-11H,1-3,12-18H2,(H,27,32)(H2,28,29,33)
  • InChiKey: RLBYYXLRLSSLCL-UHFFFAOYSA-N  

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
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0047 0.0322 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0047 0.0322 0.6442
Plasmodium vivax thioredoxin reductase, putative 0.0061 0.0499 1
Mycobacterium ulcerans dehydrogenase 0.0047 0.0322 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0322 0.0575
Loa Loa (eye worm) hypothetical protein 0.0231 0.2622 0.9095
Entamoeba histolytica hypothetical protein 0.0036 0.0191 0.5
Leishmania major trypanothione reductase 0.0061 0.0499 1
Loa Loa (eye worm) hypothetical protein 0.0231 0.2622 0.9095
Echinococcus multilocularis 0.0047 0.0322 0.0322
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0047 0.0322 0.6442
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0366 0.1278
Schistosoma mansoni hypothetical protein 0.0034 0.0167 0.0635
Plasmodium falciparum glutathione reductase 0.0061 0.0499 1
Loa Loa (eye worm) hypothetical protein 0.025 0.2866 1
Schistosoma mansoni hypothetical protein 0.0172 0.188 0.7171
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0047 0.0322 1
Plasmodium vivax hypothetical protein, conserved 0.0047 0.0322 0.6442
Trypanosoma cruzi trypanothione reductase, putative 0.0061 0.0499 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0231 0.2622 0.2622
Giardia lamblia NADH oxidase lateral transfer candidate 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.0322 0.0575
Schistosoma mansoni amine oxidase 0.0047 0.0322 0.1227
Brugia malayi hypothetical protein 0.0036 0.0191 0.0665
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0191 0.0727
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0366 0.1278
Treponema pallidum NADH oxidase 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0366 0.074
Trypanosoma cruzi UDP-galactopyranose mutase 0.0047 0.0322 0.6442
Echinococcus granulosus geminin 0.0172 0.188 0.7171
Trichomonas vaginalis mercuric reductase, putative 0.0021 0 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0061 0.0499 0.1233
Brugia malayi Thioredoxin reductase 0.0061 0.0499 0.1743
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0167 0.0581
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0366 0.074
Brugia malayi glutathione reductase 0.0061 0.0499 0.1743
Mycobacterium tuberculosis Possible oxidoreductase 0.0047 0.0322 0.6442
Echinococcus granulosus thioredoxin glutathione reductase 0.0061 0.0499 0.1905
Leishmania major UDP-galactopyranose mutase 0.0047 0.0322 0.6442
Plasmodium vivax glutathione reductase, putative 0.0061 0.0499 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0231 0.2622 1
Schistosoma mansoni hypothetical protein 0.0036 0.0191 0.0727
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0047 0.0322 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0191 0.0727
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0047 0.0322 0.1227
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0047 0.0322 0.6442
Trypanosoma brucei trypanothione reductase 0.0061 0.0499 1
Onchocerca volvulus 0.025 0.2866 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0061 0.0499 0.0499
Echinococcus multilocularis geminin 0.0172 0.188 0.188
Loa Loa (eye worm) glutathione reductase 0.0061 0.0499 0.1233
Entamoeba histolytica hypothetical protein 0.0036 0.0191 0.5
Mycobacterium ulcerans oxidoreductase 0.0047 0.0322 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0047 0.0322 0.1227
Toxoplasma gondii thioredoxin reductase 0.0061 0.0499 1
Plasmodium vivax hypothetical protein, conserved 0.0047 0.0322 0.6442
Mycobacterium ulcerans monoamine oxidase 0.0047 0.0322 1
Schistosoma mansoni hypothetical protein 0.0172 0.188 0.7171
Entamoeba histolytica hypothetical protein 0.0036 0.0191 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0047 0.0322 1
Plasmodium falciparum thioredoxin reductase 0.0061 0.0499 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0066 0.0566 0.1975
Chlamydia trachomatis protoporphyrinogen oxidase 0.0047 0.0322 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0047 0.0322 0.6442
Toxoplasma gondii histone lysine-specific demethylase 0.0047 0.0322 0.6442
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0047 0.0322 0.6442
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0047 0.0322 0.6442
Echinococcus multilocularis protoporphyrinogen oxidase 0.0047 0.0322 0.0322
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0061 0.0499 1
Brugia malayi SWIRM domain containing protein 0.025 0.2866 1
Schistosoma mansoni amine oxidase 0.0047 0.0322 0.1227
Brugia malayi hypothetical protein 0.0047 0.0322 0.1123
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0231 0.2622 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0191 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0047 0.0322 0.6442
Trichomonas vaginalis glutathione reductase, putative 0.0021 0 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0047 0.0322 0.6442
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0191 0.0191
Loa Loa (eye worm) hypothetical protein 0.0066 0.0566 0.148

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.31 uM Cytotoxicity against human CCRF-CEM cells assessed as growth inhibition after 72 hrs by Alamar Blue assay ChEMBL. 24583355

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24583355

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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