Detailed information for compound 1868328

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.497 | Formula: C17H21N3O3S2
  • H donors: 1 H acceptors: 4 LogP: 2.81 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(S(=O)(=O)c1ccc(cc1)c1csc(n1)NC(=O)C1CCCC1)C
  • InChi: 1S/C17H21N3O3S2/c1-20(2)25(22,23)14-9-7-12(8-10-14)15-11-24-17(18-15)19-16(21)13-5-3-4-6-13/h7-11,13H,3-6H2,1-2H3,(H,18,19,21)
  • InChiKey: LRBWSYZUQHHHSI-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
Homo sapiens fatty acid synthase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii AMP-binding enzyme domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks12 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) acyl carrier protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks2 Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum KR domain domain-containing protein, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks15 Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks8 Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Short-chain dehydrogenase/reductase SDR, related Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks7 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks5 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Fatty acid synthase homolog Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Soraphen polyketide synthase A, related Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633

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
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0051 0.8747 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0051 0.8747 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.2616 0.3495
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.4773 0.6337
Brugia malayi AMP-binding enzyme family protein 0.0028 0.3971 0.3971
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0051 0.8747 0.5
Onchocerca volvulus 0.0052 0.9028 0.9285
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.7486 1
Plasmodium vivax polyprenol reductase, putative 0.0051 0.8747 0.5
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0051 0.8747 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.4383 0.581
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0051 0.8747 0.5
Mycobacterium ulcerans polyketide synthase Pks9 0.002 0.2258 0.2549
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.4383 0.5856
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.3337 0.4398
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.8747 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.4191 0.5599
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.4383 0.5856
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0051 0.8747 0.8747
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.4383 0.5856
Loa Loa (eye worm) hypothetical protein 0.0051 0.8648 0.9873
Echinococcus granulosus synaptic glycoprotein sc2 0.0051 0.8747 0.5
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0051 0.8747 1
Mycobacterium ulcerans thioesterase TesA 0.0025 0.3337 0.3788
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0051 0.8747 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.3157 0.3581
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0051 0.8747 0.5
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0009 0.0081 0.0108
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.0051 0.8747 0.5
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.7486 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.3157 0.3581
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.4773 0.6337
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0051 0.8747 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0051 0.8747 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.8747 1
Mycobacterium ulcerans polyketide synthase 0.003 0.4383 0.4989
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.4773 0.6376
Loa Loa (eye worm) hypothetical protein 0.0051 0.8747 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.3157 0.4155
Plasmodium falciparum polyprenol reductase, putative 0.0051 0.8747 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.002 0.2258 0.2549
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.3971 0.3839
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0051 0.8747 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.4773 0.6337
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.002 0.2258 0.2941
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.3971 0.5305
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0051 0.8747 1
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0051 0.8747 0.5
Echinococcus multilocularis synaptic glycoprotein sc2 0.0051 0.8747 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.4773 0.4678
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.7486 1
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.001 0.0267 0.0356
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0051 0.8747 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.4383 0.4989
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0051 0.8747 1
Giardia lamblia Synaptic glycoprotein SC2 0.0051 0.8747 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.4773 0.6376
Loa Loa (eye worm) hypothetical protein 0.0051 0.8747 1
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.7486 0.8552
Mycobacterium ulcerans polyketide synthase 0.0032 0.4773 0.5436
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.4383 0.4989
Mycobacterium ulcerans hypothetical protein 0.0051 0.8747 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0051 0.8747 0.5
Entamoeba histolytica hypothetical protein 0.0051 0.8747 0.5
Onchocerca volvulus 0.0051 0.8747 0.8767
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.4191 0.5599
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.4383 0.581
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0051 0.8747 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0051 0.8747 1
Mycobacterium ulcerans fatty acid synthase Fas 0.0009 0.0081 0.0048
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.2576 0.1735
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0051 0.8747 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.4773 0.5436
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.4773 0.5436
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.4383 0.4989
Mycobacterium ulcerans thioesterase 0.0025 0.3337 0.3788
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.3337 0.4459
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.218 0.1204
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.9418 1
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.8747 1
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.0051 0.8747 0.5
Loa Loa (eye worm) fatty acid synthase 0.003 0.43 0.4263
Brugia malayi Synaptic glycoprotein SC2 0.0051 0.8747 0.8747
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.1676 0.224
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.4773 0.6376
Loa Loa (eye worm) hypothetical protein 0.0017 0.1625 0.0813
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.4383 0.4989
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.4383 0.4383
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0009 0.0039 0.0052
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.324 0.4329
Brugia malayi AMP-binding enzyme family protein 0.0009 0.0039 0.0039
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0051 0.8747 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0051 0.8747 1
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0012 0.0647 0.0864
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0051 0.8747 0.5
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0051 0.8747 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 1.55 uM PubChem BioAssay. SAR confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (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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