Detailed information for compound 1562521

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 472.044 | Formula: C19H22ClN3O3S3
  • H donors: 0 H acceptors: 3 LogP: 6.26 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C(Sc1sc2c(n1)cc(c(c2)Cl)n1nc(sc1=O)C(C)(C)C)(C)C
  • InChi: 1S/C19H22ClN3O3S3/c1-7-26-15(24)19(5,6)29-16-21-11-9-12(10(20)8-13(11)27-16)23-17(25)28-14(22-23)18(2,3)4/h8-9H,7H2,1-6H3
  • InChiKey: SETMQMRQVVFVNA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trichomonas vaginalis thymidylate kinase, putative 0.0076 0.0235 0.0543
Echinococcus granulosus protoporphyrinogen oxidase 0.0167 0.0563 0.0559
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.1216 0.4335 0.4304
Trichomonas vaginalis conserved hypothetical protein 0.1216 0.4335 1
Trypanosoma brucei deoxyuridine triphosphatase, putative 0.035 0.1222 0.1011
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0444 0.1559 0.1654
Echinococcus multilocularis thymidylate kinase 0.0076 0.0235 0.0199
Echinococcus granulosus dihydrofolate reductase 0.0444 0.1559 0.1654
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.0012 0.0008 0.0018
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.2556 0.9152 1
Loa Loa (eye worm) dihydrofolate reductase 0.0444 0.1559 0.1654
Mycobacterium ulcerans thymidylate synthase 0.2556 0.9152 1
Brugia malayi dihydrofolate reductase family protein 0.0444 0.1559 0.1654
Leishmania major thymidylate kinase-like protein 0.0076 0.0235 0.0182
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2792 1 1
Brugia malayi thymidylate synthase 0.2556 0.9152 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.2556 0.9152 1
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0076 0.0235 0.0199
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0012 0.0008 0.0018
Brugia malayi thymidylate kinase 0.0076 0.0235 0.0199
Toxoplasma gondii thymidylate kinase 0.0076 0.0235 0.0182
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0444 0.1559 0.1654
Entamoeba histolytica protein kinase, putative 0.019 0.0648 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.2556 0.9152 1
Mycobacterium tuberculosis Hypothetical protein 0.1216 0.4335 0.4705
Echinococcus granulosus thymidylate kinase 0.0076 0.0235 0.0199
Loa Loa (eye worm) IRE protein kinase 0.019 0.0648 0.0653
Trypanosoma cruzi thymidylate kinase, putative 0.0076 0.0235 0.0182
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.003 0.007 0.0016
Schistosoma mansoni thymidylate kinase 0.0076 0.0235 0.0199
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2792 1 1
Echinococcus granulosus thymidylate synthase 0.2556 0.9152 1
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0076 0.0235 0.5
Trichomonas vaginalis ankyrin 2,3/unc44, putative 0.0012 0.0008 0.0018
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease 0.019 0.0648 0.0653
Echinococcus multilocularis thymidylate synthase 0.2556 0.9152 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0192 0.0653 0.0659
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2792 1 1
Chlamydia trachomatis protoporphyrinogen oxidase 0.0192 0.0653 0.3159
Brugia malayi hypothetical protein 0.1216 0.4335 0.4705
Brugia malayi Dihydrofolate reductase 0.0444 0.1559 0.1654
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0444 0.1559 0.1485
Mycobacterium ulcerans thymidylate kinase 0.0076 0.0235 0.0199
Treponema pallidum thymidylate kinase (tmk) 0.0076 0.0235 0.5
Giardia lamblia CDC8 0.0076 0.0235 1
Trichomonas vaginalis conserved hypothetical protein 0.0189 0.0644 0.1486
Leishmania major deoxyuridine triphosphatase, putative,dUTP diphosphatase 0.035 0.1222 0.1174
Onchocerca volvulus 0.2556 0.9152 1
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.035 0.1222 0.1174
Loa Loa (eye worm) thymidylate kinase 0.0076 0.0235 0.0199
Schistosoma mansoni thymidylate kinase 0.0076 0.0235 0.0199
Leishmania major hypothetical protein, conserved 0.003 0.007 0.0016
Schistosoma mansoni hypothetical protein 0.0076 0.0235 0.0199
Schistosoma mansoni serine/threonine protein kinase 0.019 0.0648 0.0653
Trichomonas vaginalis thymidylate kinase, putative 0.0076 0.0235 0.0543
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.003 0.007 0.0016
Echinococcus multilocularis dihydrofolate reductase 0.0444 0.1559 0.1654
Plasmodium falciparum thymidylate kinase 0.0076 0.0235 0.0182
Brugia malayi Ribonuclease 2-5A family protein 0.019 0.0648 0.0653
Trichomonas vaginalis serine threonine-protein kinase, putative 0.0189 0.0644 0.1486
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2792 1 1
Loa Loa (eye worm) thymidylate synthase 0.2556 0.9152 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0192 0.0653 0.0469
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease 0.019 0.0648 0.0653
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0167 0.0563 0.0559
Echinococcus multilocularis protoporphyrinogen oxidase 0.0192 0.0653 0.0659
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2792 1 1
Trypanosoma cruzi thymidylate kinase, putative 0.0076 0.0235 0.0182
Schistosoma mansoni dihydrofolate reductase 0.0444 0.1559 0.1654
Plasmodium vivax thymidylate kinase, putative 0.0076 0.0235 0.0182
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0192 0.0653 0.0659
Entamoeba histolytica protein kinase, putative 0.019 0.0648 1
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.035 0.1222 0.1174
Chlamydia trachomatis dihydrofolate reductase 0.0444 0.1559 1
Onchocerca volvulus Putative thymidylate kinase 0.0076 0.0235 0.0199

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 34.4 uM Inhibition of human PPO by capillary electrophoresis method ChEMBL. 22130420

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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