Detailed information for compound 1068689

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 503.207 | Formula: C16H10Br2FN3OS2
  • H donors: 1 H acceptors: 3 LogP: 5.33 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccccc1F)CSc1snnc1c1ccc(cc1Br)Br
  • InChi: 1S/C16H10Br2FN3OS2/c17-9-5-6-10(11(18)7-9)15-16(25-22-21-15)24-8-14(23)20-13-4-2-1-3-12(13)19/h1-7H,8H2,(H,20,23)
  • InChiKey: CLXCUGSDEMVNIM-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
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0044 0.2481 1
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0024 0.0943 0.3792
Mycobacterium ulcerans Type I modular polyketide synthase 0.0029 0.1357 0.4065
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0031 0.1498 0.6033
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.0913 0.172
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0031 0.1498 0.6033
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0028 0.1288 0.5182
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0029 0.1357 0.4065
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0029 0.1357 0.5463
Brugia malayi hypothetical protein 0.0026 0.1126 0.0754
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0021 0.0717 0.288
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0044 0.2481 1
Mycobacterium ulcerans polyketide synthase 0.0029 0.1357 0.4065
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0029 0.1357 0.5463
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0031 0.1498 0.481
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.1126 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0029 0.1357 0.0995
Onchocerca volvulus Fatty acid synthase homolog 0.0053 0.3182 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0358 0.0231
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0031 0.1498 0.481
Loa Loa (eye worm) hypothetical protein 0.0049 0.2903 0.281
Loa Loa (eye worm) hypothetical protein 0.0026 0.1126 0.101
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0031 0.1498 0.481
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0024 0.0978 0.2064
Mycobacterium leprae Polyketide synthase Pks13 0.0044 0.2481 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.0702 0.3708
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.0913 0.172
Brugia malayi AMP-binding enzyme family protein 0.0027 0.1208 0.0839
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.1126 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.0913 0.172
Mycobacterium ulcerans Type I modular polyketide synthase 0.0029 0.1357 0.4065
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.1126 0.7058
Mycobacterium leprae Probable polyketide synthase Pks1 0.0031 0.1498 0.481
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0031 0.1498 0.6033
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0027 0.1208 0.1093
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0056 0.3393 0.3116
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.1126 0.5
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0019 0.0559 0.2574
Mycobacterium ulcerans thioesterase TesA 0.0024 0.0978 0.2064
Loa Loa (eye worm) fatty acid synthase 0.0029 0.1327 0.1213
Mycobacterium ulcerans polyketide synthase 0.0031 0.1498 0.481
Onchocerca volvulus 0.0051 0.3041 0.9285
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.1126 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.0376 0.1505
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0027 0.1208 0.4861
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.1126 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0031 0.1498 0.481
Toxoplasma gondii type I fatty acid synthase, putative 0.0031 0.1498 1
Mycobacterium ulcerans polyketide synthase Pks13 0.0044 0.2481 1
Leishmania major hypothetical protein, conserved 0.0026 0.1126 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.1126 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0028 0.1288 0.5182
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0029 0.1357 0.4065
Mycobacterium ulcerans Type I modular polyketide synthase 0.0029 0.1357 0.4065
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0029 0.1357 0.4065
Mycobacterium tuberculosis Probable thioesterase TesA 0.0024 0.0978 0.3934
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0029 0.1357 0.5463
Mycobacterium ulcerans thioesterase 0.0024 0.0978 0.2064

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) >= 27.82 uM Cytotoxicity against human MT4 cells after 5 days by MTT assay ChEMBL. 19620009

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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