Detailed information for compound 442723

Basic information

Technical information
  • TDR Targets ID: 442723
  • Name: tert-butyl 2-[4-[3-(methylamino)-3-oxopropyl] phenyl]indole-1-carboxylate
  • MW: 378.464 | Formula: C23H26N2O3
  • H donors: 1 H acceptors: 2 LogP: 4.44 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)CCc1ccc(cc1)c1cc2c(n1C(=O)OC(C)(C)C)cccc2
  • InChi: 1S/C23H26N2O3/c1-23(2,3)28-22(27)25-19-8-6-5-7-18(19)15-20(25)17-12-9-16(10-13-17)11-14-21(26)24-4/h5-10,12-13,15H,11,14H2,1-4H3,(H,24,26)
  • InChiKey: YTOCQJJZBNKKDQ-UHFFFAOYSA-N  

Network

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Synonyms

  • tert-butyl 2-[4-[3-(methylamino)-3-oxo-propyl]phenyl]indole-1-carboxylate
  • 2-[4-[3-(methylamino)-3-oxopropyl]phenyl]-1-indolecarboxylic acid tert-butyl ester
  • 2-[4-[3-keto-3-(methylamino)propyl]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
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0298 0.2424 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0138 0.0724 0.0647
Toxoplasma gondii hypothetical protein 0.0104 0.0365 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0081 0.0117 0.322
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0081 0.0117 0.0117
Schistosoma mansoni steroid hormone receptor ad4bp 0.0081 0.0117 0.0117
Schistosoma mansoni thyroid hormone receptor 0.0081 0.0117 0.0117
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0298 0.2424 0.5
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0298 0.2424 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0081 0.0117 0.322
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0081 0.0117 0.0485
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0081 0.0117 0.0117
Brugia malayi nuclear receptor NHR-88 0.0081 0.0117 0.0485
Brugia malayi Presenilin spe-4 0.0104 0.0365 0.1505
Brugia malayi hypothetical protein 0.0104 0.0365 0.1505
Brugia malayi hypothetical protein 0.0104 0.0365 0.1505
Onchocerca volvulus 0.0081 0.0117 1
Brugia malayi Presenilin family protein 0.0298 0.2424 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0117 0.322
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0298 0.2424 0.5
Loa Loa (eye worm) hypothetical protein 0.0081 0.0117 0.322
Loa Loa (eye worm) hypothetical protein 0.0081 0.0117 0.322
Loa Loa (eye worm) steroid hormone receptor 0.0081 0.0117 0.322
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0081 0.0117 0.0485
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0081 0.0117 0.0485
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0081 0.0117 0.0485
Schistosoma mansoni lipoxygenase 0.0138 0.0724 0.0724
Loa Loa (eye worm) hypothetical protein 0.0081 0.0117 0.322
Schistosoma mansoni thyroid hormone receptor 0.0081 0.0117 0.0117
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0081 0.0117 0.322
Brugia malayi ecdysteroid receptor 0.0081 0.0117 0.0485
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0138 0.0724 0.0614
Brugia malayi Presenilin spe-4 0.0104 0.0365 0.1505
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0298 0.2424 0.5
Schistosoma mansoni nuclear hormone receptor 0.0081 0.0117 0.0117
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0081 0.0117 0.322
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0298 0.2424 0.5
Brugia malayi Presenilin-like protein At2g29900 0.0104 0.0365 0.1505
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0081 0.0117 0.0485
Brugia malayi Presenilin spe-4 0.0104 0.0365 0.1505
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0081 0.0117 0.0117
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0298 0.2424 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0081 0.0117 0.0117
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0081 0.0117 0.0485
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0081 0.0117 0.0485
Echinococcus multilocularis presenilin 0.0298 0.2424 0.246
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0964 0.9496 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0081 0.0117 0.0485
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0081 0.0117 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0117 0.322
Onchocerca volvulus Bile acid receptor homolog 0.0081 0.0117 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0081 0.0117 0.0485
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0081 0.0117 0.0485
Loa Loa (eye worm) presenilin spe-4 0.0104 0.0365 1
Brugia malayi nuclear hormone receptor 0.0081 0.0117 0.0485
Loa Loa (eye worm) hypothetical protein 0.0081 0.0117 0.322
Schistosoma mansoni retinoic acid receptor RXR 0.1011 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0081 0.0117 0.0485
Brugia malayi hypothetical protein 0.0104 0.0365 0.1505
Schistosoma mansoni coup transcription factor 0.0081 0.0117 0.0117
Loa Loa (eye worm) hypothetical protein 0.0081 0.0117 0.322
Brugia malayi steroid hormone receptor 0.0081 0.0117 0.0485
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0081 0.0117 0.0485
Echinococcus granulosus presenilin 0.0298 0.2424 0.2334
Loa Loa (eye worm) hypothetical protein 0.0081 0.0117 0.322
Brugia malayi Nuclear hormone receptor-like 1 0.0081 0.0117 0.0485
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0081 0.0117 0.0485
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0081 0.0117 0.0117
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0081 0.0117 0.322
Schistosoma mansoni lipoxygenase 0.0097 0.0282 0.0282
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0081 0.0117 0.0485
Brugia malayi Steroid receptor seven-up type 2 0.0081 0.0117 0.0485
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0081 0.0117 0.322
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0081 0.0117 0.0117
Schistosoma mansoni RAR-like nuclear receptor 0.0081 0.0117 0.0117
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0298 0.2424 0.2424
Entamoeba histolytica presenilin 1 peptidase, putative 0.0298 0.2424 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0081 0.0117 0.322
Onchocerca volvulus Protein ultraspiracle homolog 0.0081 0.0117 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.49 uM Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay ChEMBL. 17587573
EC50 (functional) = 0.49 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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