Detailed information for compound 51258

Basic information

Technical information
  • TDR Targets ID: 51258
  • Name: [4-[3-(ethylamino)pyridin-2-yl]piperazin-1-yl ]-(5-hydroxy-1H-indol-2-yl)methanone
  • MW: 365.429 | Formula: C20H23N5O2
  • H donors: 3 H acceptors: 3 LogP: 2.69 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNc1cccnc1N1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)O
  • InChi: 1S/C20H23N5O2/c1-2-21-17-4-3-7-22-19(17)24-8-10-25(11-9-24)20(27)18-13-14-12-15(26)5-6-16(14)23-18/h3-7,12-13,21,23,26H,2,8-11H2,1H3
  • InChiKey: XUPVEUROLPQTGK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-[3-(ethylamino)-2-pyridyl]piperazin-1-yl]-(5-hydroxy-1H-indol-2-yl)methanone
  • [4-[3-(ethylamino)-2-pyridyl]-1-piperazinyl]-(5-hydroxy-1H-indol-2-yl)methanone
  • [4-[3-(ethylamino)-2-pyridyl]piperazino]-(5-hydroxy-1H-indol-2-yl)methanone
  • [4-(3-ethylaminopyridin-2-yl)piperazin-1-yl]-(5-hydroxy-1H-indol-2-yl)methanone
  • [4-(3-ethylamino-2-pyridyl)piperazin-1-yl]-(5-hydroxy-1H-indol-2-yl)methanone
  • [4-(3-ethylamino-2-pyridyl)-1-piperazinyl]-(5-hydroxy-1H-indol-2-yl)methanone
  • 136816-96-1
  • 1-[3-(Ethylamino)-2-pyridinyl]-4-[(5-hydroxy-2-indolyl)carbonyl]piperazine
  • AIDS-005053
  • AIDS005053
  • BHAP der
  • Piperazine, 1-[3-(ethylamino)-2-pyridinyl]-4-[(5-hydroxy-1H-indol-2-yl)carbonyl]-
  • 1-(3-(Ethylamino)-2-pyridinyl)-4-((5-hydroxy-2-indolyl)carbonyl)piperazine
  • Piperazine, 1-(3-(ethylamino)-2-pyridinyl)-4-((5-hydroxy-1H-indol-2-yl)carbonyl)-
  • 5- or 6-Substituted Indole BHAP analogue 3

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
Plasmodium yoelii integrase-related 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
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
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.004 0.1813 1
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.0059 0.4461 0.4461
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.004 0.1813 0.4064
Leishmania major methionine aminopeptidase 2, putative 0.0056 0.3935 0.882
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.004 0.1813 0.5
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.004 0.1813 0.1813
Brugia malayi initiation factor 2-associated protein. 0.0056 0.3935 0.882
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0056 0.3935 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0056 0.3935 1
Giardia lamblia Methionine aminopeptidase 0.0056 0.3935 1
Plasmodium vivax methionine aminopeptidase 1b, putative 0.0059 0.4461 1
Trypanosoma brucei unspecified product 0.0029 0.0309 0.0309
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0056 0.3935 1
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0056 0.3935 0.882
Toxoplasma gondii methionine aminopeptidase 0.004 0.1813 0.4064
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0056 0.3935 0.3935
Echinococcus granulosus methionyl aminopeptidase 2 0.0056 0.3935 0.882
Treponema pallidum methionine aminopeptidase (map) 0.004 0.1813 1
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.004 0.1813 0.1813
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0056 0.3935 0.3935
Loa Loa (eye worm) methionine aminopeptidase type I 0.0059 0.4461 1
Plasmodium vivax methionine aminopeptidase 2, putative 0.0056 0.3935 0.8012
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.004 0.1813 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0056 0.3935 1
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0309 0.0309
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.004 0.1813 0.5
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0056 0.3935 0.882
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0059 0.4461 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0056 0.3935 0.882
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.004 0.1813 0.5
Chlamydia trachomatis methionine aminopeptidase 0.004 0.1813 0.5
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0059 0.4461 1
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0309 0.0309
Plasmodium falciparum methionine aminopeptidase 2 0.0056 0.3935 0.8012
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0056 0.3935 1
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.0059 0.4461 0.4461
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0059 0.4461 1
Trypanosoma brucei methionine aminopeptidase, putative 0.0059 0.4461 0.4461
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.004 0.1813 0.4064
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0059 0.4461 1
Trypanosoma brucei RNA helicase, putative 0.01 1 1
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0056 0.3935 0.3935
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0029 0.0309 0.0309
Entamoeba histolytica methionine aminopeptidase, putative 0.0056 0.3935 0.5
Toxoplasma gondii methionine aminopeptidase 0.0059 0.4461 1
Mycobacterium ulcerans methionine aminopeptidase 0.004 0.1813 0.5
Brugia malayi Methionine aminopeptidase protein type I 0.0059 0.4461 1
Echinococcus multilocularis methionyl aminopeptidase 2 0.0056 0.3935 0.882
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0059 0.4461 1
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.0059 0.4461 1
Mycobacterium ulcerans methionine aminopeptidase MapB 0.004 0.1813 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0029 0.0309 0.0309

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 10 uM Cytotoxic concentration against MT-2 cells ChEMBL. 7684450
CC50 (functional) > 10 uM Cytotoxic concentration against PBMC cells ChEMBL. 7684450
CC50 (functional) > 10 uM Cytotoxic concentration against MT-2 cells ChEMBL. 7684450
ED50 (functional) = 0.01 uM Inhibition of HIV-1 replication in human lymphocytes [peripheral blood mononuclear cells (PBMC)/D34 was determined as effective dose ChEMBL. 7684450
ED50 (functional) = 0.27 uM Inhibition of HIV-1 IIIB replication in MT2 (human lymphocyte) cells. ChEMBL. 7684450
IC50 (binding) = 2 uM In vitro inhibition of HIV-1 reverse transcriptase ChEMBL. 7684450
IC50 (binding) = 2 uM In vitro inhibition of HIV-1 reverse transcriptase ChEMBL. 7684450
Inhibition (binding) = 89 % In vitro inhibition of HIV-1 reverse transcriptase at 100 microM ChEMBL. 7684450
Inhibition (binding) = 89 % In vitro inhibition of HIV-1 reverse transcriptase at 100 microM ChEMBL. 7684450

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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