Detailed information for compound 1603866

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 337.785 | Formula: C13H12ClN5O2S
  • H donors: 1 H acceptors: 5 LogP: 2.57 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)Nc1cc(C)nc2n1nc(n2)S(=O)(=O)C
  • InChi: 1S/C13H12ClN5O2S/c1-8-7-11(16-10-5-3-9(14)4-6-10)19-12(15-8)17-13(18-19)22(2,20)21/h3-7,16H,1-2H3
  • InChiKey: OIGUXYXQZYWTGH-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
Plasmodium falciparum dihydroorotate dehydrogenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD Get druggable targets OG5_127289 All targets in OG5_127289
Leishmania infantum dihydroorotate dehydrogenase;with=GeneDB:LmjF16.0530 Get druggable targets OG5_127289 All targets in OG5_127289
Trypanosoma brucei gambiense dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Neospora caninum dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Trypanosoma congolense dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_127289 All targets in OG5_127289
Plasmodium knowlesi dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Plasmodium berghei dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 Get druggable targets OG5_127289 All targets in OG5_127289
Candida albicans likely dihydroorotate oxidase similar to S. pombe ura3 (SPAC57A10.12c) and to S. cerevisiae URA1 (YKL216W) involved in pyrimidin Get druggable targets OG5_127289 All targets in OG5_127289
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative Get druggable targets OG5_127289 All targets in OG5_127289
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) Get druggable targets OG5_127289 All targets in OG5_127289
Theileria parva dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Plasmodium falciparum dihydroorotate dehydrogenase Get druggable targets OG5_127289 All targets in OG5_127289
Leishmania major dihydroorotate dehydrogenase Get druggable targets OG5_127289 All targets in OG5_127289
Babesia bovis dihydroorotate dehydrogenase Get druggable targets OG5_127289 All targets in OG5_127289
Plasmodium yoelii dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD Get druggable targets OG5_127289 All targets in OG5_127289
Leishmania mexicana dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Schistosoma mansoni dihydroorotate dehydrogenase Get druggable targets OG5_127289 All targets in OG5_127289
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative Get druggable targets OG5_127289 All targets in OG5_127289
Candida albicans likely dihydroorotate oxidase similar to S. pombe ura3 (SPAC57A10.12c) and to S. cerevisiae URA1 (YKL216W) involved in pyrimidin Get druggable targets OG5_127289 All targets in OG5_127289
Trypanosoma cruzi dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 Get druggable targets OG5_127289 All targets in OG5_127289
Schistosoma japonicum ko:K00226 dihydroorotate oxidase [EC1.3.3.1], putative Get druggable targets OG5_127289 All targets in OG5_127289
Leishmania donovani dihydroorotate dehydrogenase Get druggable targets OG5_127289 All targets in OG5_127289
Leishmania braziliensis dihydroorotate dehydrogenase Get druggable targets OG5_127289 All targets in OG5_127289
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_127289 All targets in OG5_127289
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_127289 All targets in OG5_127289
Trypanosoma cruzi dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289

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 Pks2 0.1052 0.4191 0.5599
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1153 0.4773 0.6357
Mycobacterium ulcerans polyketide synthase 0.1086 0.4383 0.5834
Mycobacterium tuberculosis Polyketide synthase Pks12 0.1153 0.4773 0.6376
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.1153 0.4773 0.6376
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0704 0.218 0.2574
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.1086 0.4383 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0617 0.1676 0.224
Mycobacterium leprae Polyketide synthase Pks13 0.1622 0.7486 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0905 0.3337 0.4398
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1086 0.4383 0.5834
Onchocerca volvulus Fatty acid synthase homolog 0.1957 0.9418 1
Giardia lamblia Methyltransferase like 2 0.0327 0 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.1086 0.4383 0.5834
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0873 0.3157 0.4188
Mycobacterium ulcerans Type I modular polyketide synthase 0.1086 0.4383 0.5834
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1622 0.7486 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.1086 0.4383 0.5834
Mycobacterium ulcerans thioesterase 0.0905 0.3337 0.443
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.1086 0.4383 0.581
Brugia malayi AMP-binding enzyme family protein 0.1014 0.3971 0.3971
Mycobacterium ulcerans polyketide synthase Pks13 0.1622 0.7486 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0773 0.2576 0.3708
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0873 0.3157 0.4188
Mycobacterium ulcerans fatty acid synthase Fas 0.0341 0.0081 0.0056
Toxoplasma gondii type I fatty acid synthase, putative 0.1153 0.4773 1
Schistosoma mansoni methyltransferase-related 0.0327 0 0.5
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0373 0.0267 0.0356
Leishmania major hypothetical protein, conserved 0.0327 0 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1086 0.4383 0.5856
Mycobacterium ulcerans thioesterase TesA 0.0905 0.3337 0.443
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.1153 0.4773 0.6357
Mycobacterium ulcerans polyketide synthase 0.1153 0.4773 0.6357
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0888 0.324 0.4329
Trichomonas vaginalis conserved hypothetical protein 0.0327 0 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0718 0.2258 0.2981
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0718 0.2258 0.2941
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0873 0.3157 0.4155
Brugia malayi AMP-binding enzyme family protein 0.0334 0.0039 0.0039
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.1014 0.3971 0.5305
Mycobacterium tuberculosis Probable thioesterase TesA 0.0905 0.3337 0.4459
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1086 0.4383 0.5856
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.1086 0.4383 0.4383
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0334 0.0039 0.0052
Mycobacterium ulcerans polyketide synthase Pks9 0.0718 0.2258 0.2981
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.1153 0.4773 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.1153 0.4773 0.6376
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.078 0.2616 0.3495
Mycobacterium leprae Probable polyketide synthase Pks1 0.1153 0.4773 0.6337
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.1153 0.4773 0.6337
Loa Loa (eye worm) fatty acid synthase 0.1071 0.43 0.4318
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.1052 0.4191 0.5599
Loa Loa (eye worm) AMP-binding enzyme family protein 0.1014 0.3971 0.3889
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0439 0.0647 0.0864
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0341 0.0081 0.0108
Loa Loa (eye worm) hypothetical protein 0.1824 0.8648 1
Onchocerca volvulus 0.1889 0.9028 0.9285
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1622 0.7486 1
Loa Loa (eye worm) hypothetical protein 0.0608 0.1625 0.0823
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1086 0.4383 0.5856

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1.4 uM Antimalarial activity against Plasmodium falciparum 3D7 by [3H]hypoxanthine incorporation assay in presence of human serum ChEMBL. 21696174
IC50 (binding) Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay ChEMBL. 21696174
IC50 (binding) = 0.045 uM Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay ChEMBL. 21696174

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 21696174

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

1 literature reference was collected for this gene.

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