Detailed information for compound 1868981

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.46 | Formula: C15H19N3O3S2
  • H donors: 1 H acceptors: 4 LogP: 2.32 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(C)C)Nc1scc(n1)c1ccc(cc1)S(=O)(=O)N(C)C
  • InChi: 1S/C15H19N3O3S2/c1-10(2)14(19)17-15-16-13(9-22-15)11-5-7-12(8-6-11)23(20,21)18(3)4/h5-10H,1-4H3,(H,16,17,19)
  • InChiKey: VAMXVTWBHNEVNA-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 leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 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 AMP-binding enzyme domain-containing protein 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
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 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 tuberculosis Polyketide synthase Pks12 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
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus 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
Onchocerca volvulus Fatty acid synthase homolog 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
Neospora caninum Short-chain dehydrogenase/reductase SDR, related 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
Loa Loa (eye worm) fatty acid 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
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 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 Polyketide synthase Pks2 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
Cryptosporidium parvum polyketide synthase 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
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 ulcerans Type I modular polyketide synthase 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 Probable polyketide synthase Pks1 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 ulcerans polyketide synthase 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 PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 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 tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 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
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase 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 Probable polyketide synthase Pks8 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
Toxoplasma gondii type I fatty acid synthase 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 Pks7 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 Polyketide synthase Pks13 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 leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 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
Loa Loa (eye worm) hypothetical protein 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 PpsE 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
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing 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 Type I modular polyketide synthase 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 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
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 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 leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 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
Schistosoma mansoni serine/threonine-protein kinase 0.0026 0.3448 0.3752
Mycobacterium ulcerans polyketide synthase 0.0032 0.473 0.6337
Schistosoma mansoni serine/threonine protein kinase 0.0048 0.8157 1
Entamoeba histolytica protein kinase, putative 0.0035 0.5413 0.636
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.3922 0.4118
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0012 0.0571 0.0765
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0026 0.3448 0.0925
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.4337 0.581
Plasmodium falciparum protein kinase 5 0.0048 0.8157 1
Brugia malayi Protein kinase domain containing protein 0.0037 0.5893 0.5622
Echinococcus granulosus nervana 2 0.0023 0.2807 0.2901
Trichomonas vaginalis AGC family protein kinase 0.0037 0.5893 0.706
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.2116 0.1305
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.473 0.6337
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.4337 0.581
Brugia malayi p70 ribosomal S6 kinase beta 0.0035 0.5413 0.511
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0024 0.2968 0.3116
Trypanosoma cruzi cdc2-related kinase 1 0.0048 0.8157 1
Mycobacterium ulcerans thioesterase TesA 0.0025 0.3283 0.4398
Trichomonas vaginalis AGC family protein kinase 0.0012 0.062 0.021
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.473 0.6337
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0048 0.8157 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0048 0.8157 0.5
Echinococcus multilocularis cyclin dependent kinase 1 0.0048 0.8157 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.4337 0.581
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.3283 0.4398
Entamoeba histolytica cell division protein kinase 2, putative 0.0048 0.8157 1
Entamoeba histolytica protein kinase, putative 0.0037 0.5893 0.6996
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0023 0.2807 0.2901
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.3102 0.4155
Echinococcus multilocularis cyclin dependent kinase 1 0.0048 0.8157 1
Trichomonas vaginalis AGC family protein kinase 0.0037 0.5893 0.706
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0035 0.5413 0.5979
Schistosoma mansoni serine/threonine protein kinase 0.0048 0.8157 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.3102 0.4155
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.3185 0.4267
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.473 0.6337
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.2515 0.1879
Entamoeba histolytica cell division protein kinase 2, putative 0.0048 0.8157 1
Trichomonas vaginalis CMGC family protein kinase 0.0048 0.8157 1
Trypanosoma brucei cdc2-related kinase 1 0.0048 0.8157 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.473 0.6337
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.002 0.2195 0.2941
Trichomonas vaginalis AGC family protein kinase 0.0015 0.11 0.0833
Echinococcus granulosus Glutaredoxin protein 5 0.0023 0.2807 0.2901
Echinococcus multilocularis rac serine:threonine kinase 0.0026 0.3448 0.3752
Trichomonas vaginalis AGC family protein kinase 0.0037 0.5893 0.706
Brugia malayi Protein kinase domain containing protein 0.0048 0.8157 0.8035
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0048 0.8157 0.9401
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.7465 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.4337 0.581
Entamoeba histolytica PH domain containing protein kinase, putative 0.0026 0.3448 0.3752
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.473 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.2556 0.3424
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.3283 0.4398
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.7465 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.002 0.2195 0.2941
Echinococcus granulosus cyclin dependent kinase 5 0.0048 0.8157 1
Echinococcus granulosus serine threonine protein kinase nrc 0.0024 0.2968 0.3116
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.4337 0.581
Echinococcus multilocularis Glutaredoxin protein 5 0.0023 0.2807 0.2901
Plasmodium vivax protein kinase Crk2 0.0048 0.8157 1
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.7465 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0023 0.2807 0.2901
Entamoeba histolytica protein kinase, putative 0.0037 0.5893 0.6996
Loa Loa (eye worm) fatty acid synthase 0.003 0.4253 0.4532
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.4144 0.5551
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.473 0.5068
Trypanosoma cruzi Protein kinase B 0.0026 0.3448 0.0925
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.4337 0.3963
Echinococcus granulosus nervana 2 0.0023 0.2807 0.2901
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.473 0.6337
Echinococcus multilocularis cyclin dependent kinase 5 0.0048 0.8157 1
Trichomonas vaginalis AGC family protein kinase 0.0037 0.5893 0.706
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.7465 1
Giardia lamblia Kinase, CMGC CDK 0.0048 0.8157 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0024 0.2968 0.3116
Echinococcus granulosus cyclin dependent kinase 0.0048 0.8157 1
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.001 0.0188 0.0251
Trypanosoma cruzi cdc2-related kinase 3 0.0048 0.8157 1
Toxoplasma gondii AGC kinase 0.0035 0.5413 0.6051
Trichomonas vaginalis AGC family protein kinase 0.0037 0.5893 0.706
Trypanosoma brucei cdc2-related kinase 3 0.0048 0.8157 1
Brugia malayi cell division control protein 2 homolog 0.0048 0.8157 0.8035
Loa Loa (eye worm) hypothetical protein 0.0017 0.1557 0.1168
Echinococcus granulosus cyclin dependent kinase 1 0.0048 0.8157 1
Echinococcus multilocularis nervana 2 0.0023 0.2807 0.2901
Trichomonas vaginalis AGC family protein kinase 0.0037 0.5893 0.706
Loa Loa (eye worm) AGC/AKT protein kinase 0.0037 0.5893 0.6577
Trichomonas vaginalis CMGC family protein kinase 0.0048 0.8157 1
Echinococcus multilocularis cyclin dependent kinase 0.0048 0.8157 1
Trichomonas vaginalis AGC family protein kinase 0.0012 0.062 0.021
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.4337 0.581
Schistosoma mansoni serine/threonine-protein kinase 0.0026 0.3448 0.3752
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.473 0.6337
Loa Loa (eye worm) hypothetical protein 0.0051 0.8637 1
Onchocerca volvulus 0.0052 0.9021 0.9285
Trypanosoma cruzi cdc2-related kinase 1 0.0048 0.8157 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0048 0.8157 0.9401
Entamoeba histolytica PH domain containing protein kinase, putative 0.0026 0.3448 0.3752
Brugia malayi AMP-binding enzyme family protein 0.0028 0.3922 0.352
Giardia lamblia Kinase, CMGC CDK 0.0048 0.8157 1
Trichomonas vaginalis AGC family protein kinase 0.0037 0.5893 0.706
Trichomonas vaginalis AGC family protein kinase 0.0012 0.062 0.021
Trichomonas vaginalis CMGC family protein kinase 0.0048 0.8157 1
Entamoeba histolytica protein kinase 2, putative 0.0024 0.2968 0.3116
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.473 0.6337
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.4337 0.581
Mycobacterium ulcerans polyketide synthase Pks9 0.002 0.2195 0.2941
Mycobacterium ulcerans polyketide synthase 0.003 0.4337 0.581
Loa Loa (eye worm) hypothetical protein 0.0047 0.7995 0.9199
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.1609 0.2155
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.9413 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.3922 0.5254
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.4337 0.581
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.3102 0.4155
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0048 0.8157 0.9401
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0048 0.8157 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.4144 0.5551
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0048 0.8157 0.5
Echinococcus granulosus serine/threonine protein kinase 0.0026 0.3448 0.3752
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.4337 0.581
Trypanosoma cruzi cdc2-related kinase 3 0.0048 0.8157 1
Echinococcus multilocularis nervana 2 0.0023 0.2807 0.2901
Loa Loa (eye worm) acyl carrier protein 0.0014 0.0922 0.0376
Mycobacterium ulcerans thioesterase 0.0025 0.3283 0.4398

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0.575 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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