Detailed information for compound 454152

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 342.004 | Formula: C8H6Br2O3S
  • H donors: 1 H acceptors: 2 LogP: 3.79 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCOc1c(sc(c1Br)Br)C(=O)O
  • InChi: 1S/C8H6Br2O3S/c1-2-3-13-5-4(9)7(10)14-6(5)8(11)12/h2H,1,3H2,(H,11,12)
  • InChiKey: PNSCNFADQPYGSW-UHFFFAOYSA-N  

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
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0215 0.1704 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0306 0.2611 0.6004
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0107 0.0641 0.0561
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0216 0.1717 0.6771
Echinococcus multilocularis Protein lozenge 0.0059 0.0169 0.0004
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0216 0.1717 0.6771
Brugia malayi Kinesin motor domain containing protein 0.0137 0.0938 0.2051
Echinococcus granulosus dihydrofolate reductase 0.0215 0.1704 0.1565
Brugia malayi RNA, U transporter 1 0.0082 0.0391 0.0732
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0141 0.0982 0.3871
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0299 0.2536 1
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0223 0.0068
Echinococcus granulosus thymidylate synthase 0.0107 0.0641 0.0484
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0141 0.0982 0.3281
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0051 0.0087 0.0344
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0216 0.1717 1
Mycobacterium ulcerans hypothetical protein 0.0157 0.1139 0.6186
Toxoplasma gondii aldehyde dehydrogenase 0.0065 0.0223 0.0976
Schistosoma mansoni dihydrofolate reductase 0.0215 0.1704 0.1815
Schistosoma mansoni hypothetical protein 0.0306 0.2611 0.2884
Leishmania major mitochondrial DNA polymerase beta 0.0299 0.2536 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0215 0.1704 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 0.0223 0.0059
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0299 0.2536 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0065 0.0223 0.0059
Echinococcus multilocularis snurportin 1 0.0306 0.2611 0.2487
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0216 0.1717 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0216 0.1717 1
Schistosoma mansoni lozenge 0.0059 0.0169 0.0004
Brugia malayi Dihydrofolate reductase 0.0215 0.1704 0.3898
Schistosoma mansoni kinesin eg-5 0.0137 0.0938 0.0912
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0223 0.0068
Echinococcus granulosus snurportin 1 0.0306 0.2611 0.2487
Schistosoma mansoni hypothetical protein 0.0918 0.8647 1
Onchocerca volvulus 0.0471 0.4236 1
Loa Loa (eye worm) hypothetical protein 0.0471 0.4236 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0091 0.0358
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0087 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0157 0.1139 0.6506
Echinococcus multilocularis kinesin family 1 0.1055 1 1
Loa Loa (eye worm) kinesin-like protein KLP2 0.0137 0.0938 0.1892
Brugia malayi hypothetical protein 0.0471 0.4236 1
Toxoplasma gondii kinesin motor domain-containing protein 0.0137 0.0938 0.5296
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0141 0.0982 0.3871
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0215 0.1704 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0065 0.0223 0.0837
Mycobacterium ulcerans thymidylate synthase 0.0107 0.0641 0.2822
Echinococcus multilocularis thymidylate synthase 0.0107 0.0641 0.0484
Brugia malayi dihydrofolate reductase family protein 0.0215 0.1704 0.3898
Loa Loa (eye worm) dihydrofolate reductase 0.0215 0.1704 0.3776
Echinococcus multilocularis dihydrofolate reductase 0.0215 0.1704 0.1565
Giardia lamblia Kinesin-5 0.0137 0.0938 0.5
Loa Loa (eye worm) hypothetical protein 0.0471 0.4236 1
Brugia malayi thymidylate synthase 0.0107 0.0641 0.1334
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0299 0.2536 1
Loa Loa (eye worm) thymidylate synthase 0.0107 0.0641 0.1161
Chlamydia trachomatis dihydrofolate reductase 0.0215 0.1704 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0107 0.0641 0.3423
Entamoeba histolytica kinesin, putative 0.0137 0.0938 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0216 0.1717 0.646

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 2500 uM Inhibition of PTP1B assessed as pNPP hydrolysis ChEMBL. 17336064
IC50 (binding) > 2500 uM Inhibition of PTP1B assessed as pNPP hydrolysis ChEMBL. 17336064

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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