Detailed information for compound 442713

Basic information

Technical information
  • TDR Targets ID: 442713
  • Name: tert-butyl 2-[4-(aminomethyl)phenyl]indole-1- carboxylate
  • MW: 322.401 | Formula: C20H22N2O2
  • H donors: 1 H acceptors: 1 LogP: 3.79 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCc1ccc(cc1)c1cc2c(n1C(=O)OC(C)(C)C)cccc2
  • InChi: 1S/C20H22N2O2/c1-20(2,3)24-19(23)22-17-7-5-4-6-16(17)12-18(22)15-10-8-14(13-21)9-11-15/h4-12H,13,21H2,1-3H3
  • InChiKey: GBUXJHHZGCVCOF-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[4-(aminomethyl)phenyl]-1-indolecarboxylic acid tert-butyl ester
  • 2-[4-(aminomethyl)phenyl]indole-1-carboxylic acid tert-butyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 1, group H, member 2 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
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0586 0.8675 0.7357
Echinococcus multilocularis neuropeptide receptor A26 0.0409 0.5979 0.5299
Loa Loa (eye worm) hypothetical protein 0.0673 1 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0673 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0017 0 0.5
Onchocerca volvulus 0.0586 0.8675 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0112 0.1447 0.1447
Echinococcus multilocularis neuropeptide s receptor 0.0409 0.5979 0.5299
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0673 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0017 0 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0409 0.5979 0.5299
Mycobacterium ulcerans aldehyde dehydrogenase 0.0112 0.1447 0.1447
Mycobacterium tuberculosis Probable iron-regulated phosphoenolpyruvate carboxykinase [GTP] PckA (phosphoenolpyruvate carboxylase) (PEPCK)(pep carboxykinase 0.0673 1 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0673 1 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0673 1 1
Chlamydia trachomatis phosphoenolpyruvate carboxykinase 0.0673 1 0.5
Giardia lamblia Phosphoenolpyruvate carboxykinase 0.0673 1 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0112 0.1447 1
Echinococcus granulosus phosphoenolpyruvate carboxykinase 0.0673 1 1
Echinococcus multilocularis phosphoenolpyruvate carboxykinase 0.0673 1 1
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase cytosolic family member 0.0673 1 1
Brugia malayi phosphoenolpyruvate carboxykinase [GTP] 0.0673 1 1
Treponema pallidum phosphoenolpyruvate carboxykinase 0.0673 1 0.5
Brugia malayi hypothetical protein 0.0257 0.366 0.366
Echinococcus granulosus neuropeptide s receptor 0.0409 0.5979 0.5299
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0673 1 1
Brugia malayi Cytochrome P450 family protein 0.0043 0.0397 0.0397
Mycobacterium leprae PROBABLE IRON-REGULATED PHOSPHOENOLPYRUVATE CARBOXYKINASE [GTP] PCKA (PHOSPHOENOLPYRUVATE CARBOXYLASE) (PEPCK)(PEP CARBOXYKINASE 0.0673 1 0.5
Trypanosoma brucei cytochrome P450, putative 0.0017 0 0.5
Mycobacterium ulcerans phosphoenolpyruvate carboxykinase 0.0673 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0043 0.0397 0.0397
Mycobacterium ulcerans aldehyde dehydrogenase 0.0112 0.1447 0.1447
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0586 0.8675 0.7357
Schistosoma mansoni phosphoenolpyruvate carboxykinase 0.0673 1 1
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase 0.0673 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0112 0.1447 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 5.6 uM Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay ChEMBL. 17587573
EC50 (functional) = 5.6 uM Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay ChEMBL. 17587573

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.

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