Detailed information for compound 109989

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 307.842 | Formula: C15H18ClN3S
  • H donors: 1 H acceptors: 0 LogP: 2.76 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc2CN(CC3CC3)CC(n3c2c(c1)[nH]c3=S)C
  • InChi: 1S/C15H18ClN3S/c1-9-6-18(7-10-2-3-10)8-11-4-12(16)5-13-14(11)19(9)15(20)17-13/h4-5,9-10H,2-3,6-8H2,1H3,(H,17,20)
  • InChiKey: IHSAXGWUBJTHME-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Reverse transcriptase Starlite/ChEMBL References
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
Schistosoma mansoni hypothetical protein 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
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 245 aa 25.7 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 226 aa 24.3 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 227 aa 26.4 %
Trypanosoma congolense Retroviral aspartyl protease/Reverse transcriptase (RNA-dependent DNA polymerase)/RNase H, putative Reverse transcriptase   259 aa 237 aa 29.1 %
Candida albicans ReverseTranscriptase similar to fruit fly Tom element Reverse transcriptase   259 aa 244 aa 27.9 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 227 aa 26.4 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 208 aa 26.4 %
Candida albicans polyprotein of retrotransposon Tca8 Reverse transcriptase   259 aa 238 aa 26.5 %
Candida albicans hypothetical protein Reverse transcriptase   259 aa 223 aa 29.1 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 222 aa 22.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii methionine aminopeptidase 0.1189 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0126 0 0.5
Toxoplasma gondii methionine aminopeptidase 0.0997 0.8198 0.8198
Giardia lamblia Xaa-Pro dipeptidase 0.0126 0 0.5
Entamoeba histolytica peptidase, putative 0.0126 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0192 0.0617 0.0617
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0126 0 0.5
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.1189 1 1
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.1189 1 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.1189 1 1
Entamoeba histolytica Xaa-Pro dipeptidase, putative 0.0126 0 0.5
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0997 0.8198 1
Onchocerca volvulus Dipeptidase C homolog 0.0126 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0126 0 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0997 0.8198 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.1189 1 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0997 0.8198 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0126 0 0.5
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.0997 0.8198 0.8198
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.1189 1 1
Mycobacterium ulcerans methionine aminopeptidase 0.0997 0.8198 1
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0997 0.8198 1
Trypanosoma cruzi hypothetical protein, conserved 0.0192 0.0617 0.0617
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0126 0 0.5
Schistosoma mansoni hypothetical protein 0.0267 0.1324 0.1615
Plasmodium vivax methionine aminopeptidase 1b, putative 0.1189 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0126 0 0.5
Entamoeba histolytica methionine aminopeptidase, putative 0.0126 0 0.5
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0997 0.8198 1
Entamoeba histolytica hypothetical protein, conserved 0.0126 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0126 0 0.5
Giardia lamblia Methionine aminopeptidase 0.0126 0 0.5
Trypanosoma brucei RNA helicase, putative 0.0267 0.1324 0.1324
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0126 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0126 0 0.5
Plasmodium falciparum HP12 protein homolog, putative 0.0192 0.0617 0.0617
Trypanosoma brucei hypothetical protein, conserved 0.0192 0.0617 0.0617
Trypanosoma brucei methionine aminopeptidase, putative 0.1189 1 1
Onchocerca volvulus 0.0126 0 0.5
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0997 0.8198 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.1189 1 1
Toxoplasma gondii hypothetical protein 0.0192 0.0617 0.0617
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0997 0.8198 1
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0997 0.8198 1
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.0997 0.8198 0.8198
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0126 0 0.5
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.1189 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0126 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0126 0 0.5
Loa Loa (eye worm) methionine aminopeptidase type I 0.1189 1 1
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.1189 1 1
Leishmania major hypothetical protein, conserved 0.0192 0.0617 0.0617
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0126 0 0.5
Treponema pallidum methionine aminopeptidase (map) 0.0997 0.8198 1
Giardia lamblia Xaa-Pro dipeptidase 0.0126 0 0.5
Onchocerca volvulus FACT complex subunit SPT16 homolog 0.0126 0 0.5
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0126 0 0.5
Plasmodium vivax methionine aminopeptidase 1a, putative 0.0997 0.8198 0.8198
Entamoeba histolytica aminopeptidase, putative 0.0126 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0192 0.0617 0.0617
Chlamydia trachomatis methionine aminopeptidase 0.0997 0.8198 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0997 0.8198 0.8198

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.66 Inhibition of HIV1 reverse transcriptase ChEMBL. 18760864
IC50 (binding) = 2.18 uM Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase ChEMBL. 8667357
IC50 (binding) = 2.18 uM Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase ChEMBL. 8667357

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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