Detailed information for compound 1537707

Basic information

Technical information
  • TDR Targets ID: 1537707
  • Name: 2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(3 -phenylpropylamino)methyl]pyrrole-3-carboxyli c acid
  • MW: 390.518 | Formula: C25H30N2O2
  • H donors: 2 H acceptors: 2 LogP: 2.35 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccccc1Cn1c(C)c(c(c1C)CNCCCc1ccccc1)C(=O)O
  • InChi: 1S/C25H30N2O2/c1-18-10-7-8-14-22(18)17-27-19(2)23(24(20(27)3)25(28)29)16-26-15-9-13-21-11-5-4-6-12-21/h4-8,10-12,14,26H,9,13,15-17H2,1-3H3,(H,28,29)
  • InChiKey: QODBJUYNBZXQFL-UHFFFAOYSA-N  

Network

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Synonyms

  • 2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(3-phenylpropylamino)methyl]-3-pyrrolecarboxylic acid
  • 2,5-dimethyl-1-(2-methylbenzyl)-4-[(3-phenylpropylamino)methyl]pyrrole-3-carboxylic acid
  • C879-0498
  • NCGC00114083-01

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
Loa Loa (eye worm) hypothetical protein 0.0171 0.1268 0.0345
Loa Loa (eye worm) hypothetical protein 0.0171 0.1268 0.0345
Loa Loa (eye worm) hypothetical protein 0.0171 0.1268 0.0345
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0049 0 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0171 0.1268 0.1268
Leishmania major trypanothione reductase 0.0141 0.0956 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0171 0.1268 1
Brugia malayi Carboxylesterase family protein 0.0171 0.1268 0.1268
Loa Loa (eye worm) hypothetical protein 0.101 1 1
Loa Loa (eye worm) carboxylesterase 0.101 1 1
Plasmodium falciparum glutathione reductase 0.0141 0.0956 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0171 0.1268 1
Echinococcus granulosus carboxylesterase 5A 0.101 1 1
Echinococcus multilocularis neuroligin 0.0171 0.1268 0.1268
Echinococcus multilocularis acetylcholinesterase 0.101 1 1
Loa Loa (eye worm) hypothetical protein 0.0171 0.1268 0.0345
Onchocerca volvulus 0.0171 0.1268 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0141 0.0956 1
Onchocerca volvulus 0.0171 0.1268 0.5
Echinococcus multilocularis acetylcholinesterase 0.101 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.101 1 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0049 0 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0049 0 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0141 0.0956 0.7542
Treponema pallidum NADH oxidase 0.0049 0 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0141 0.0956 0.0956
Brugia malayi Carboxylesterase family protein 0.0171 0.1268 0.1268
Trichomonas vaginalis spcc417.12 protein, putative 0.0171 0.1268 1
Echinococcus granulosus para nitrobenzyl esterase 0.0171 0.1268 0.1268
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0171 0.1268 1
Loa Loa (eye worm) carboxylesterase 0.0171 0.1268 0.0345
Echinococcus multilocularis BC026374 protein (S09 family) 0.0171 0.1268 0.1268
Schistosoma mansoni acetylcholinesterase 0.0171 0.1268 0.1268
Plasmodium vivax glutathione reductase, putative 0.0141 0.0956 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0171 0.1268 0.1268
Echinococcus multilocularis thioredoxin glutathione reductase 0.0141 0.0956 0.0956
Onchocerca volvulus 0.0171 0.1268 0.5
Onchocerca volvulus 0.0171 0.1268 0.5
Echinococcus granulosus acetylcholinesterase 0.101 1 1
Loa Loa (eye worm) hypothetical protein 0.0171 0.1268 0.0345
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0171 0.1268 0.1268
Loa Loa (eye worm) hypothetical protein 0.0171 0.1268 0.0345
Brugia malayi Carboxylesterase family protein 0.0171 0.1268 0.1268
Brugia malayi Carboxylesterase family protein 0.101 1 1
Plasmodium vivax thioredoxin reductase, putative 0.0141 0.0956 1
Brugia malayi Thioredoxin reductase 0.0141 0.0956 0.0956
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0171 0.1268 0.1268
Echinococcus multilocularis para nitrobenzyl esterase 0.0171 0.1268 0.1268
Echinococcus multilocularis carboxylesterase 5A 0.101 1 1
Loa Loa (eye worm) hypothetical protein 0.0171 0.1268 0.0345
Loa Loa (eye worm) hypothetical protein 0.101 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0171 0.1268 0.1268
Echinococcus granulosus acetylcholinesterase 0.101 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0171 0.1268 1
Brugia malayi glutathione reductase 0.0141 0.0956 0.0956
Schistosoma mansoni neuroligin 3 (S09 family) 0.0171 0.1268 0.1268
Schistosoma mansoni gliotactin 0.0171 0.1268 0.1268
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0049 0 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0049 0 0.5
Brugia malayi Carboxylesterase family protein 0.0171 0.1268 0.1268
Plasmodium falciparum thioredoxin reductase 0.0141 0.0956 1
Loa Loa (eye worm) carboxylesterase 0.0171 0.1268 0.0345
Trypanosoma brucei trypanothione reductase 0.0141 0.0956 1
Loa Loa (eye worm) acetylcholinesterase 1 0.101 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0171 0.1268 0.1268
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0171 0.1268 0.1268
Echinococcus granulosus neuroligin 0.0171 0.1268 0.1268
Toxoplasma gondii thioredoxin reductase 0.0141 0.0956 1
Onchocerca volvulus 0.0171 0.1268 0.5
Brugia malayi hypothetical protein 0.0171 0.1268 0.1268
Mycobacterium ulcerans carboxylesterase, LipT 0.0171 0.1268 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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