Detailed information for compound 1487620

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.554 | Formula: C22H23NO2S2
  • H donors: 1 H acceptors: 1 LogP: 4.56 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1=C(Sc2ccccc2)C(C(=S)NC1=O)COCCc1ccccc1
  • InChi: 1S/C22H23NO2S2/c1-2-18-20(27-17-11-7-4-8-12-17)19(22(26)23-21(18)24)15-25-14-13-16-9-5-3-6-10-16/h3-12,19H,2,13-15H2,1H3,(H,23,24,26)
  • InChiKey: MAJJRBDBIAKAOL-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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

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
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 227 aa 26.4 %
Candida albicans ReverseTranscriptase similar to fruit fly Tom element Reverse transcriptase   259 aa 244 aa 27.9 %
Candida albicans hypothetical protein Reverse transcriptase   259 aa 223 aa 29.1 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 245 aa 25.7 %
Candida albicans polyprotein of retrotransposon Tca8 Reverse transcriptase   259 aa 238 aa 26.5 %
Trypanosoma congolense Retroviral aspartyl protease/Reverse transcriptase (RNA-dependent DNA polymerase)/RNase H, putative Reverse transcriptase   259 aa 237 aa 29.1 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 226 aa 24.3 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 222 aa 22.5 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 208 aa 26.4 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 227 aa 26.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis neuroendocrine convertase 2 0.1153 0.5135 0.6877
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.1115 0.4865 0.6515
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1115 0.4865 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1115 0.4865 1
Echinococcus granulosus neuroendocrine convertase 2 0.1153 0.5135 0.5135
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.1835 1 1
Giardia lamblia High cysteine membrane protein Group 2 0.0682 0.1773 0.5
Loa Loa (eye worm) endoprotease bli-4 0.1835 1 1
Brugia malayi celfurPC protein 0.148 0.7468 0.4795
Loa Loa (eye worm) hypothetical protein 0.1835 1 1
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.1115 0.4865 0.4865
Loa Loa (eye worm) hypothetical protein 0.072 0.2043 0.2043
Echinococcus multilocularis 0.148 0.7468 1
Echinococcus granulosus furin 0.1835 1 1
Schistosoma mansoni furin-1 (S08 family) 0.0798 0.2603 0.2603

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 473 nM Inhibition of Human immunodeficiency virus 1 reverse transcriptase ChEMBL. 21272964

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

No literature references available for this target.

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