Detailed information for compound 216782

Basic information

Technical information
  • TDR Targets ID: 216782
  • Name: N-[2-[4-[[3-(tert-butylamino)-6-fluoropyridin -2-yl]-ethylamino]piperidine-1-carbonyl]-1H-i ndol-5-yl]-4-methylpiperazine-1-sulfonamide
  • MW: 614.778 | Formula: C30H43FN8O3S
  • H donors: 3 H acceptors: 4 LogP: 3.94 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(c1nc(F)ccc1NC(C)(C)C)C1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)NS(=O)(=O)N1CCN(CC1)C
  • InChi: 1S/C30H43FN8O3S/c1-6-39(28-25(34-30(2,3)4)9-10-27(31)33-28)23-11-13-37(14-12-23)29(40)26-20-21-19-22(7-8-24(21)32-26)35-43(41,42)38-17-15-36(5)16-18-38/h7-10,19-20,23,32,34-35H,6,11-18H2,1-5H3
  • InChiKey: JGKDWWQATLKFHB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-[4-[[3-(tert-butylamino)-6-fluoro-2-pyridyl]-ethyl-amino]piperidine-1-carbonyl]-1H-indol-5-yl]-4-methyl-piperazine-1-sulfonamide
  • N-[2-[[4-[[3-(tert-butylamino)-6-fluoro-2-pyridyl]-ethylamino]-1-piperidinyl]-oxomethyl]-1H-indol-5-yl]-4-methyl-1-piperazinesulfonamide
  • N-[2-[4-[[3-(tert-butylamino)-6-fluoro-pyridin-2-yl]-ethyl-amino]piperidin-1-yl]carbonyl-1H-indol-5-yl]-4-methyl-piperazine-1-sulfonamide
  • 1-[[5-[[(4-Methyl-1-piperazinyl)sulfonyl]amino]indol-2-yl]carbonyl]-4-[N-ethyl-N-[3-[(1,1-dimethylethyl)amino]-6-fluoro-2-pyridinyl]amino]piperidine
  • AIDS-032932
  • AIDS032932
  • (Alkylamino)piperidine BHAP Analog 37

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
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
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
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
Entamoeba histolytica aminopeptidase, putative 0.0135 0.0185 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0135 0.0185 0.0185
Loa Loa (eye worm) hypothetical protein 0.0323 0.1182 0.683
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0135 0.0185 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0135 0.0185 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0135 0.0185 0.5
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0135 0.0185 0.0185
Onchocerca volvulus 0.0458 0.1896 1
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0362 0.1385 0.1385
Echinococcus granulosus aminopeptidase N 0.0458 0.1896 1
Loa Loa (eye worm) hypothetical protein 0.0411 0.1645 1
Echinococcus multilocularis aminopeptidase N 0.0458 0.1896 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0135 0.0185 1
Mycobacterium ulcerans aminopeptidase N PepN 0.0135 0.0185 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0869 0.4067 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0135 0.0185 0.5
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0135 0.0185 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.0135 0.0185 0.5
Brugia malayi Peptidase family M1 containing protein 0.0458 0.1896 1
Trypanosoma cruzi aminopeptidase, putative 0.0135 0.0185 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.0371 0.1433 0.8549

Activities

Activity type Activity value Assay description Source Reference
Clearance (ADMET) = 61 ml min-1 kg-1 Clearance of the compound at an iv dose of 15 mg/Kg and po dose of 30 mg/Kg ChEMBL. 8809165
F (ADMET) = 54 % Bioavailability (dose 15 mg/kg i.v. and 30 mg/kg p.o.) ChEMBL. 8809165
IC50 (binding) = 0.83 uM In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB ChEMBL. 8809165
IC50 (binding) = 0.83 uM In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB ChEMBL. 8809165
IC50 (binding) = 1.09 uM In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB ChEMBL. 8809165
IC50 (binding) = 1.09 uM In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB ChEMBL. 8809165
IC50 (binding) = 2.07 uM In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB ChEMBL. 8809165
IC50 (binding) = 2.07 uM In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB ChEMBL. 8809165
IC90 (functional) = 0.15 uM Concentration required to inhibit P24 production by 90% against L-697661 of HIV-1 IIIB (Y181C) ChEMBL. 8809165
IC90 (functional) = 0.29 uM Concentration required to inhibit P24 production by 90% against U-90,152 of HIV-1 MF (P236L) ChEMBL. 8809165
IC90 (functional) = 0.29 uM Concentration required to inhibit P24 production by 90% against U-90,152 of HIV-1 IIIB (L100I, M230L) 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.