Detailed information for compound 1713882

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.457 | Formula: C18H21N5O2S
  • H donors: 1 H acceptors: 3 LogP: 3.16 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(nc(c1)C)NC(=S)N1CCN(CC1)c1cccc(c1)[N+](=O)[O-]
  • InChi: 1S/C18H21N5O2S/c1-13-10-14(2)19-17(11-13)20-18(26)22-8-6-21(7-9-22)15-4-3-5-16(12-15)23(24)25/h3-5,10-12H,6-9H2,1-2H3,(H,19,20,26)
  • InChiKey: RYAWZGXAORLAAK-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
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 4 Starlite/ChEMBL No references
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
Mycobacterium tuberculosis Probable dehydrogenase. Possible 2-enoyl acyl-CoA hydratase. Get druggable targets OG5_129142 All targets in OG5_129142
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase Get druggable targets OG5_129301 All targets in OG5_129301
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129142 All targets in OG5_129142
Neospora caninum peroxisomal multifunctional enzyme, putative Get druggable targets OG5_129142 All targets in OG5_129142
Onchocerca volvulus 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
Toxoplasma gondii sterol carrier protein-2 HAD-2SCP-2 Get druggable targets OG5_129142 All targets in OG5_129142
Echinococcus multilocularis L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129142 All targets in OG5_129142
Candida albicans similar to C.tropicalis HDE1 (P22414) peroxisomal trifunctional hydratase-dehydrogenase-epimerase important in fatty acid beta-o Get druggable targets OG5_129142 All targets in OG5_129142
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Toxoplasma gondii MaoC family domain-containing protein Get druggable targets OG5_129142 All targets in OG5_129142
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein Get druggable targets OG5_129142 All targets in OG5_129142
Schistosoma japonicum ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative Get druggable targets OG5_129301 All targets in OG5_129301
Brugia malayi maoC like domain containing protein Get druggable targets OG5_129142 All targets in OG5_129142
Cryptosporidium parvum phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Mycobacterium tuberculosis Probable 3-hydroxyacyl-thioester dehydratase HtdY Get druggable targets OG5_129142 All targets in OG5_129142
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129142 All targets in OG5_129142
Neospora caninum peroxisomal multifunctional enzyme type 2, putative Get druggable targets OG5_129142 All targets in OG5_129142
Cryptosporidium hominis proteinx0005 Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum expressed protein Get druggable targets OG5_129301 All targets in OG5_129301
Mycobacterium ulcerans dehydratase Get druggable targets OG5_129142 All targets in OG5_129142
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_129142 All targets in OG5_129142
Loa Loa (eye worm) short chain dehydrogenase/reductase family oxidoreductase Get druggable targets OG5_129142 All targets in OG5_129142
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129142 All targets in OG5_129142
Loa Loa (eye worm) hypothetical protein 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
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Onchocerca volvulus 4'-phosphopantetheinyl transferase ffp   224 aa 186 aa 26.3 %
Entamoeba histolytica hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 198 aa 28.3 %
Trichomonas vaginalis conserved hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 197 aa 22.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0092 0.8941 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0092 0.8941 1
Loa Loa (eye worm) hypothetical protein 0.01 1 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0092 0.8941 0.889
Mycobacterium ulcerans dehydratase 0.0048 0.3696 1
Leishmania major pyruvate kinase 0.0032 0.1877 0.0645
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0028 0.139 0.3319
Onchocerca volvulus Pyruvate kinase homolog 0.0032 0.1877 0.148
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0092 0.8941 0.8941
Loa Loa (eye worm) pyruvate kinase 0.0032 0.1877 0.1674
Chlamydia trachomatis pyruvate kinase 0.0032 0.1877 1
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.8941 1
Loa Loa (eye worm) pyruvate kinase 0.0032 0.1877 0.1674
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0028 0.139 0.3319
Trypanosoma brucei polo-like protein kinase 0.0092 0.8941 1
Mycobacterium ulcerans hypothetical protein 0.0019 0.0252 0.0024
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0092 0.8941 0.8941
Echinococcus granulosus pyruvate kinase 0.0032 0.1877 0.1877
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.3427 0.2193
Mycobacterium ulcerans hypothetical protein 0.0019 0.0252 0.0024
Brugia malayi serine/threonine-protein kinase plk-2 0.0092 0.8941 0.8915
Echinococcus multilocularis pyruvate kinase 0.0026 0.1065 0.1065
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0028 0.139 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0092 0.8941 0.8915
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0028 0.139 0.7403
Onchocerca volvulus Pyruvate kinase homolog 0.0032 0.1877 0.148
Echinococcus granulosus pyruvate kinase 0.0032 0.1877 0.1877
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.8941 1
Toxoplasma gondii MaoC family domain-containing protein 0.0029 0.1464 0.4703
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.8941 1
Toxoplasma gondii pyruvate kinase PyK1 0.0032 0.1877 0.6029
Onchocerca volvulus 0.01 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.8941 1
Plasmodium vivax pyruvate kinase, putative 0.0032 0.1877 1
Loa Loa (eye worm) oxidoreductase 0.0021 0.0466 0.0228
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0024 0.089 0.1871
Loa Loa (eye worm) pyruvate kinase 0.0032 0.1877 0.1674
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0028 0.139 0.4464
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.8941 1
Loa Loa (eye worm) short chain dehydrogenase/reductase family oxidoreductase 0.0024 0.089 0.0662
Brugia malayi Pyruvate kinase, muscle isozyme 0.0032 0.1877 0.1674
Schistosoma mansoni pyruvate kinase 0.0032 0.1877 0.1877
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0024 0.089 0.1871
Mycobacterium leprae conserved hypothetical protein 0.0028 0.139 0.7001
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0021 0.0466 0.0228
Loa Loa (eye worm) hypothetical protein 0.0048 0.3696 0.3538
Giardia lamblia Kinase, PLK 0.0092 0.8941 1
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0032 0.1877 0.4719
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0028 0.139 0.5
Brugia malayi Pyruvate kinase, M2 isozyme 0.0032 0.1877 0.1674
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0028 0.139 0.7403
Echinococcus multilocularis pyruvate kinase 0.0032 0.1877 0.1877
Toxoplasma gondii sterol carrier protein-2 HAD-2SCP-2 0.0043 0.3113 1
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.8941 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.01 1 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0024 0.089 0.0662
Mycobacterium ulcerans hypothetical protein 0.0048 0.3696 1
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.3427 0.2193
Echinococcus granulosus L aminoadipate semialdehyde 0.01 1 1
Schistosoma mansoni pyruvate kinase 0.0032 0.1877 0.1877
Echinococcus multilocularis pyruvate kinase 0.0032 0.1877 0.1877
Mycobacterium ulcerans hypothetical protein 0.0019 0.0252 0.0024
Mycobacterium ulcerans hypothetical protein 0.0019 0.0252 0.0024
Mycobacterium leprae Probable pyruvate kinase PykA 0.0032 0.1877 1
Onchocerca volvulus Pyruvate kinase homolog 0.0032 0.1877 0.148
Mycobacterium ulcerans (3R)-hydroxyacyl-ACP dehydratase subunit HadA 0.0019 0.0252 0.0024
Trypanosoma brucei pyruvate kinase 1, putative 0.0032 0.1877 0.0645
Schistosoma mansoni serine/threonine protein kinase 0.0092 0.8941 0.8941
Plasmodium falciparum pyruvate kinase 0.0032 0.1877 1
Leishmania major pyruvate kinase 0.0032 0.1877 0.0645
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0028 0.139 0.4464
Mycobacterium tuberculosis Probable 3-hydroxyacyl-thioester dehydratase HtdY 0.0048 0.3696 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.01 1 1
Mycobacterium ulcerans pyruvate kinase 0.0032 0.1877 0.4731
Loa Loa (eye worm) hypothetical protein 0.0023 0.071 0.0478
Brugia malayi maoC like domain containing protein 0.0048 0.3696 0.3538
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.8941 1
Loa Loa (eye worm) pyruvate kinase-PB 0.0023 0.071 0.0478
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.8941 1
Mycobacterium ulcerans (3R)-hydroxyacyl-ACP dehydratase subunit HadC 0.0019 0.0252 0.0024
Giardia lamblia Pyruvate kinase 0.0032 0.1877 0.2099
Schistosoma mansoni kinase 0.0047 0.3571 0.3571
Loa Loa (eye worm) hypothetical protein 0.0032 0.1877 0.1674
Trypanosoma brucei pyruvate kinase 1 0.0032 0.1877 0.0645
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0024 0.089 0.1852
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.8941 1
Mycobacterium tuberculosis Probable dehydrogenase. Possible 2-enoyl acyl-CoA hydratase. 0.0048 0.3696 1
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0028 0.139 0.3304
Entamoeba histolytica hypothetical protein 0.0028 0.139 0.0826

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.9433 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
Potency (functional) 8.5683 uM PubChem BioAssay. Extended Characterization of HPGD Inhibitors: Counterscreen Against HSD17b4. (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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