Detailed information for compound 828431

Basic information

Technical information
  • TDR Targets ID: 828431
  • Name: 1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[[( 4-propan-2-yloxyphenyl)methylamino]methyl]pyr role-3-carboxylic acid
  • MW: 440.962 | Formula: C25H29ClN2O3
  • H donors: 2 H acceptors: 2 LogP: 2.57 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Oc1ccc(cc1)CNCc1c(C)n(c(c1C(=O)O)C)Cc1cccc(c1)Cl)C
  • InChi: 1S/C25H29ClN2O3/c1-16(2)31-22-10-8-19(9-11-22)13-27-14-23-17(3)28(18(4)24(23)25(29)30)15-20-6-5-7-21(26)12-20/h5-12,16,27H,13-15H2,1-4H3,(H,29,30)
  • InChiKey: QJJMKKCKGPLFEO-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-[(3-chlorophenyl)methyl]-4-[[(4-isopropoxyphenyl)methylamino]methyl]-2,5-dimethyl-pyrrole-3-carboxylic acid
  • 1-[(3-chlorophenyl)methyl]-4-[[(4-isopropoxyphenyl)methylamino]methyl]-2,5-dimethyl-3-pyrrolecarboxylic acid
  • 1-(3-chlorobenzyl)-4-[[(4-isopropoxybenzyl)amino]methyl]-2,5-dimethyl-pyrrole-3-carboxylic acid

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
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0135 0.8443 0.8141
Giardia lamblia DNA topoisomerase II 0.0128 0.7848 1
Mycobacterium ulcerans lysophospholipase 0.0138 0.8756 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0135 0.8443 0.8958
Loa Loa (eye worm) thioredoxin reductase 0.0153 1 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0127 0.7827 0.6768
Leishmania major mitochondrial DNA topoisomerase II 0.0151 0.9839 0.976
Mycobacterium ulcerans hypothetical protein 0.0138 0.8756 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0138 0.8756 0.815
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0138 0.8756 0.9501
Plasmodium vivax DNA gyrase subunit B, putative 0.0079 0.3687 0.0612
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0138 0.8756 0.9501
Loa Loa (eye worm) hypothetical protein 0.0091 0.4755 0.3699
Trypanosoma cruzi trypanothione reductase, putative 0.0153 1 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0151 0.9839 0.976
Leishmania major DNA topoisomerase ii 0.0127 0.7827 0.6768
Echinococcus multilocularis thioredoxin glutathione reductase 0.0153 1 1
Plasmodium falciparum lysophospholipase, putative 0.0138 0.8756 0.815
Echinococcus granulosus thioredoxin glutathione reductase 0.0153 1 1
Toxoplasma gondii hypothetical protein 0.0142 0.9044 0.8578
Trichomonas vaginalis conserved hypothetical protein 0.0142 0.9044 1
Trichomonas vaginalis conserved hypothetical protein 0.0138 0.8756 0.9501
Schistosoma mansoni DNA topoisomerase II 0.0135 0.8443 0.7684
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0138 0.8756 1
Brugia malayi Thioredoxin reductase 0.0153 1 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0079 0.3687 0.0612
Plasmodium falciparum glutathione reductase 0.0153 1 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0127 0.7827 0.6768
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0138 0.8756 0.5217
Plasmodium falciparum lysophospholipase, putative 0.0138 0.8756 0.815
Plasmodium vivax glutathione reductase, putative 0.0153 1 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0127 0.7827 0.6768
Trypanosoma cruzi DNA topoisomerase II, putative 0.0127 0.7827 0.6768
Leishmania major monoglyceride lipase, putative 0.0138 0.8756 0.815
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0153 1 1
Toxoplasma gondii thioredoxin reductase 0.0153 1 1
Plasmodium falciparum thioredoxin reductase 0.0153 1 1
Loa Loa (eye worm) TOPoisomerase family member 0.0135 0.8443 0.8129
Plasmodium falciparum esterase, putative 0.0138 0.8756 0.815
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0138 0.8756 0.9501
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0151 0.9839 0.976
Plasmodium falciparum DNA topoisomerase 2 0.0135 0.8443 0.7684
Plasmodium vivax DNA topoisomerase II, putative 0.0135 0.8443 0.7684
Trypanosoma cruzi monoglyceride lipase, putative 0.0138 0.8756 0.815
Plasmodium vivax unspecified product 0.0142 0.9044 0.8578
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0079 0.3687 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0074 0.3276 0.3741
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0142 0.9044 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0138 0.8756 0.9501
Plasmodium falciparum esterase, putative 0.0142 0.9044 0.8578
Loa Loa (eye worm) hypothetical protein 0.0091 0.4755 0.3699
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0135 0.8443 0.7684
Plasmodium vivax thioredoxin reductase, putative 0.0153 1 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0074 0.3276 0.7054
Toxoplasma gondii DNA topoisomerase 2, putative 0.0135 0.8443 0.7684
Plasmodium falciparum esterase, putative 0.0142 0.9044 0.8578
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0079 0.3687 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0091 0.4744 0.5
Plasmodium falciparum lysophospholipase, putative 0.0138 0.8756 0.815
Plasmodium vivax lysophospholipase, putative 0.0142 0.9044 0.8578
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0138 0.8756 0.5217
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0091 0.4744 0.5
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0091 0.4744 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0138 0.8756 0.815
Trypanosoma brucei trypanothione reductase 0.0153 1 1
Plasmodium vivax PST-A protein 0.0138 0.8756 0.815
Trypanosoma brucei DNA topoisomerase ii 0.0151 0.9839 0.976
Leishmania major trypanothione reductase 0.0153 1 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0135 0.8443 0.8141
Plasmodium falciparum lysophospholipase, putative 0.0142 0.9044 0.8578
Loa Loa (eye worm) glutathione reductase 0.0153 1 1
Brugia malayi Probable DNA topoisomerase II 0.0135 0.8443 0.8141
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0074 0.3276 0.1976
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0135 0.8443 0.7684
Mycobacterium ulcerans DNA gyrase subunit B 0.0079 0.3687 0.0751
Trypanosoma brucei monoglyceride lipase, putative 0.0138 0.8756 0.815
Plasmodium falciparum DNA gyrase subunit B 0.0079 0.3687 0.0612
Trichomonas vaginalis conserved hypothetical protein 0.0138 0.8756 0.9501
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0138 0.8756 0.9501
Chlamydia trachomatis DNA gyrase subunit B 0.0079 0.3687 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0079 0.3687 0.0612
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0138 0.8756 0.9501

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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