Detailed information for compound 1702075

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.794 | Formula: C18H19Cl3N4S
  • H donors: 1 H acceptors: 1 LogP: 5.21 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(nc(c1)C)NC(=S)N1CCN(CC1)c1cc(Cl)c(c(c1)Cl)Cl
  • InChi: 1S/C18H19Cl3N4S/c1-11-7-12(2)22-16(8-11)23-18(26)25-5-3-24(4-6-25)13-9-14(19)17(21)15(20)10-13/h7-10H,3-6H2,1-2H3,(H,22,23,26)
  • InChiKey: IPXIOUVIOKPMOR-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Onchocerca volvulus Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum expressed protein Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129301 All targets in OG5_129301
Cryptosporidium hominis proteinx0005 Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus multilocularis L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus granulosus L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative Get druggable targets OG5_129301 All targets in OG5_129301
Cryptosporidium parvum phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase Get druggable targets OG5_129301 All targets in OG5_129301

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 198 aa 28.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Trichomonas vaginalis conserved hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 197 aa 22.3 %
Onchocerca volvulus 4'-phosphopantetheinyl transferase ffp   224 aa 186 aa 26.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Calcitonin receptor-like protein seb-1 0.0093 0.4173 0.8919
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0028 0 0.5
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0028 0 0.5
Entamoeba histolytica hypothetical protein 0.0071 0.2768 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.01 0.4669 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0028 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0093 0.4173 0.8919
Entamoeba histolytica hypothetical protein 0.0071 0.2768 1
Schistosoma mansoni transcription factor LCR-F1 0.0071 0.2768 0.2716
Echinococcus granulosus L aminoadipate semialdehyde 0.01 0.4669 0.4631
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0071 0.2768 0.2716
Echinococcus multilocularis L aminoadipate semialdehyde 0.01 0.4669 0.4631
Schistosoma mansoni hypothetical protein 0.0183 1 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.01 0.4669 0.4631
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0028 0 0.5
Schistosoma mansoni hypothetical protein 0.0183 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0063 0.2274 0.4791
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0028 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0028 0 0.5
Echinococcus multilocularis geminin 0.0183 1 1
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0028 0 0.5
Onchocerca volvulus 0.01 0.4669 0.5
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0028 0 0.5
Schistosoma mansoni hypothetical protein 0.0071 0.2768 0.2716
Brugia malayi hypothetical protein 0.0071 0.2768 0.5864
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0028 0 0.5
Entamoeba histolytica hypothetical protein 0.0071 0.2768 1
Leishmania major phosphopantetheinyl transferase-like protein 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.01 0.4669 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0071 0.2768 0.2716
Trypanosoma brucei hypothetical protein, conserved 0.0028 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0093 0.4173 0.8919
Schistosoma mansoni hypothetical protein 0.0063 0.2274 0.2219
Loa Loa (eye worm) hypothetical protein 0.0093 0.4173 0.8919
Loa Loa (eye worm) hypothetical protein 0.0063 0.2274 0.4791
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0028 0 0.5
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0028 0 0.5
Entamoeba histolytica hypothetical protein 0.0071 0.2768 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PubChem BioAssay. Gel-Based Assay for Inhibitos of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase): Chemistry Optimization Follow up. (Class of assay: confirmatory) ChEMBL. No reference

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.

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