Detailed information for compound 216225

Basic information

Technical information
  • TDR Targets ID: 216225
  • Name: N-[2-[4-[[3-(tert-butylamino)-6-chloropyridin -2-yl]-ethylamino]piperidine-1-carbonyl]-1H-i ndol-5-yl]methanesulfonamide
  • MW: 547.112 | Formula: C26H35ClN6O3S
  • H donors: 3 H acceptors: 4 LogP: 4.74 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(c1nc(Cl)ccc1NC(C)(C)C)C1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)NS(=O)(=O)C
  • InChi: 1S/C26H35ClN6O3S/c1-6-33(24-21(30-26(2,3)4)9-10-23(27)29-24)19-11-13-32(14-12-19)25(34)22-16-17-15-18(31-37(5,35)36)7-8-20(17)28-22/h7-10,15-16,19,28,30-31H,6,11-14H2,1-5H3
  • InChiKey: MIBYYPZYCJTOEQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-[4-[[3-(tert-butylamino)-6-chloro-2-pyridyl]-ethyl-amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
  • N-[2-[[4-[[3-(tert-butylamino)-6-chloro-2-pyridyl]-ethylamino]-1-piperidinyl]-oxomethyl]-1H-indol-5-yl]methanesulfonamide
  • N-[2-[4-[[3-(tert-butylamino)-6-chloro-pyridin-2-yl]-ethyl-amino]piperidin-1-yl]carbonyl-1H-indol-5-yl]methanesulfonamide
  • 1-[(5-Methanesulfonamidoindol-2-yl)carbonyl]-4-[N-ethyl-N-[6-chloro-3-[(1,1-dimethylethyl)amino]-2-pyridinyl]amino]piperidine
  • AIDS-032929
  • AIDS032929
  • (Alkylamino)piperidine BHAP Analog 34

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
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
Trypanosoma cruzi lanosterol synthase, putative 0.0121 0.0977 0.0278
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.011 0.0719 0.5
Leishmania major farnesyltransferase beta subunit 0.011 0.0719 0.0474
Echinococcus granulosus Squalene phytoene synthase 0.0154 0.1787 1
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.0154 0.1787 0.5
Trypanosoma brucei protein farnesyltransferase beta subunit 0.011 0.0719 0.0254
Trypanosoma cruzi lanosterol synthase, putative 0.0121 0.0977 0.0278
Mycobacterium ulcerans phytoene synthase, CrtB 0.0154 0.1787 0.5
Trypanosoma brucei squalene synthase, putative 0.0495 1 1
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.011 0.0719 0.5
Trypanosoma cruzi phytoene synthase, putative 0.0154 0.1787 0.115
Schistosoma mansoni hypothetical protein 0.0154 0.1787 1
Echinococcus multilocularis Squalene phytoene synthase 0.0154 0.1787 1
Leishmania major hypothetical protein, conserved 0.0154 0.1787 0.1569
Trypanosoma cruzi squalene synthase, putative 0.0495 1 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.011 0.0719 0.5
Plasmodium vivax farnesyltransferase beta subunit, putative 0.011 0.0719 1
Trypanosoma cruzi squalene synthase, putative 0.0495 1 1
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.011 0.0719 0.5
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.011 0.0719 0.5
Giardia lamblia Prenyltransferase 0.011 0.0719 0.5
Loa Loa (eye worm) hypothetical protein 0.0154 0.1787 1
Trypanosoma brucei lanosterol synthase 0.0121 0.0977 0.0524
Plasmodium falciparum protein farnesyltransferase subunit beta 0.011 0.0719 0.5
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.011 0.0719 0.5
Mycobacterium tuberculosis Probable phytoene synthase PhyA 0.0154 0.1787 1
Schistosoma mansoni protein farnesyltransferase subunit beta 0.011 0.0719 0.1845
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.011 0.0719 0.5
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.011 0.0719 0.5
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.011 0.0719 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.02 uM In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB ChEMBL. 8809165
IC50 (binding) = 1.02 uM In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB ChEMBL. 8809165
IC50 (binding) = 1.52 uM In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB ChEMBL. 8809165
IC50 (binding) = 1.52 uM In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB ChEMBL. 8809165
IC50 (binding) = 3 uM In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB ChEMBL. 8809165
IC50 (binding) = 3 uM In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB ChEMBL. 8809165
IC90 (functional) = 0 uM Concentration of the compound required to inhibit P24 production by 90% agianst U-90,152 of HIV-1 IIIB(L100I,M230L) ChEMBL. 8809165
IC90 (functional) = 0.24 uM Concentration of the compound required to inhibit P24 production by 90% agianst U-90,152 of HIV-1 MF(P236L) ChEMBL. 8809165
IC90 (functional) > 0.3 uM Concentration of the compound required to inhibit P24 production by 90% agianst L-697,661 of HIV-1IIIB(Y181c) ChEMBL. 8809165

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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