Detailed information for compound 1203899

Basic information

Technical information
  • TDR Targets ID: 1203899
  • Name: ST5119098
  • MW: 478.563 | Formula: C25H26N4O4S
  • H donors: 0 H acceptors: 3 LogP: 2.54 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(ccc1C)S(=O)(=O)c1cc2c(n(c1=N)CC1CCCO1)nc1n(c2=O)cccc1C
  • InChi: 1S/C25H26N4O4S/c1-15-8-9-19(12-17(15)3)34(31,32)21-13-20-24(29(22(21)26)14-18-7-5-11-33-18)27-23-16(2)6-4-10-28(23)25(20)30/h4,6,8-10,12-13,18,26H,5,7,11,14H2,1-3H3
  • InChiKey: CRSLXKSPYHQOKI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(3,4-Dimethyl-benzenesulfonyl)-2-imino-8-methyl-1-(tetrahydro-furan-2-ylmethyl)-1,2-dihydro-1,9,10a-t riaza-anthracen-10-one
  • MLS000333653
  • SMR000437722

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1707 0.3212
Mycobacterium ulcerans polyketide synthase 0.005 0.1101 0.4065
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0053 0.1212 0.6033
Mycobacterium ulcerans thioesterase TesA 0.0041 0.0805 0.2064
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0618 0.0618
Brugia malayi exodeoxyribonuclease III family protein 0.0038 0.0684 0.0684
Loa Loa (eye worm) hypothetical protein 0.0053 0.122 0.122
Plasmodium vivax ataxin-2 like protein, putative 0.0053 0.122 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1707 0.3212
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.004 0.0754 0.172
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0038 0.0684 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.122 1
Leishmania major hypothetical protein, conserved 0.0053 0.122 0.6267
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.2574 0.4841
Mycobacterium leprae Probable polyketide synthase Pks1 0.0053 0.1212 0.481
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.1865 0.3508
Toxoplasma gondii type I fatty acid synthase, putative 0.0035 0.0589 0.3023
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1947 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1947 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0038 0.0684 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0036 0.06 0.288
Toxoplasma gondii type I fatty acid synthase, putative 0.0053 0.1212 0.6224
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.1865 0.1865
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0618 0.1163
Schistosoma mansoni hypothetical protein 0.0167 0.5316 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.004 0.0754 0.172
Schistosoma mansoni hypothetical protein 0.0024 0.0173 0.0326
Onchocerca volvulus 0.0087 0.2419 0.9285
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1947 0.9768
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.004 0.0754 0.172
Echinococcus multilocularis tar DNA binding protein 0.0067 0.1707 0.1707
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0046 0.0985 0.4861
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0038 0.0684 0.5
Echinococcus granulosus tar DNA binding protein 0.0067 0.1707 0.1707
Brugia malayi jmjC domain containing protein 0.0071 0.1865 0.1865
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0048 0.1047 0.5182
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.005 0.1101 0.1101
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1947 0.1947
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0038 0.0684 0.0684
Mycobacterium ulcerans Type I modular polyketide synthase 0.005 0.1101 0.4065
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0024 0.0173 0.0173
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1947 0.1947
Schistosoma mansoni hypothetical protein 0.0167 0.5316 1
Loa Loa (eye worm) fatty acid synthase 0.0049 0.1078 0.1078
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0053 0.1212 0.481
Schistosoma mansoni jumonji domain containing protein 0.0071 0.1865 0.3508
Brugia malayi hypothetical protein 0.0053 0.122 0.122
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1947 0.3663
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.2574 0.2574
Loa Loa (eye worm) hypothetical protein 0.0298 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0038 0.0684 0.5
Brugia malayi AMP-binding enzyme family protein 0.0046 0.0985 0.0985
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.005 0.1101 0.4065
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0038 0.0684 0.5604
Toxoplasma gondii exonuclease III APE 0.0038 0.0684 0.3512
Loa Loa (eye worm) hypothetical protein 0.0028 0.0319 0.0319
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1947 0.9823
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.005 0.1101 0.4065
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.1707 0.1707
Schistosoma mansoni hypothetical protein 0.0036 0.0618 0.1163
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0038 0.0684 0.5604
Treponema pallidum exodeoxyribonuclease (exoA) 0.0038 0.0684 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.1865 0.3508
Loa Loa (eye worm) hypothetical protein 0.0083 0.2311 0.2311
Loa Loa (eye worm) acyl carrier protein 0.0023 0.014 0.014
Trichomonas vaginalis ap endonuclease, putative 0.0038 0.0684 0.5
Echinococcus multilocularis muscleblind protein 0.0298 1 1
Mycobacterium ulcerans thioesterase 0.0041 0.0805 0.2064
Echinococcus granulosus geminin 0.0167 0.5316 0.5316
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1707 0.3212
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0053 0.1212 0.6033
Mycobacterium ulcerans Type I modular polyketide synthase 0.005 0.1101 0.4065
Loa Loa (eye worm) TAR-binding protein 0.0067 0.1707 0.1707
Brugia malayi hypothetical protein 0.0034 0.0547 0.0547
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.2574 0.2574
Schistosoma mansoni ap endonuclease 0.0038 0.0684 0.1286
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1947 0.9768
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0028 0.0334 0.1505
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0053 0.1212 0.481
Mycobacterium tuberculosis Probable thioesterase TesA 0.0041 0.0805 0.3934
Brugia malayi RNA binding protein 0.0067 0.1707 0.1707
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1707 0.3212
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0053 0.1212 0.481
Brugia malayi hypothetical protein 0.0036 0.0618 0.0618
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0038 0.0684 0.3512
Mycobacterium ulcerans polyketide synthase Pks13 0.0074 0.1982 1
Loa Loa (eye worm) hypothetical protein 0.0298 1 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0074 0.1982 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.2574 0.2574
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.2574 0.2574
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0038 0.0684 0.5604
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0041 0.0777 0.3792
Schistosoma mansoni ap endonuclease 0.0038 0.0684 0.1286
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0038 0.0684 0.5604
Loa Loa (eye worm) RNA binding protein 0.0067 0.1707 0.1707
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.2574 0.2574
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1707 0.3212
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.005 0.1101 0.5463
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.1865 0.1865
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0038 0.0684 0.1248
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.122 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.005 0.1101 0.5463
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0074 0.1982 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0048 0.1047 0.5182
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0024 0.0173 0.0173
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0032 0.0476 0.2446
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.005 0.1101 0.5463
Onchocerca volvulus Fatty acid synthase homolog 0.009 0.253 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.2574 0.4841
Echinococcus multilocularis geminin 0.0167 0.5316 0.5316
Toxoplasma gondii LsmAD domain-containing protein 0.0053 0.122 0.6267
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0053 0.1212 0.6033
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1947 0.3663
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0038 0.0684 0.3311
Mycobacterium ulcerans Type I modular polyketide synthase 0.005 0.1101 0.4065
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0038 0.0684 0.0684
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.1707 0.1707
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0038 0.0684 0.5604
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0094 0.2695 0.2695
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.2574 0.2574
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.1865 0.1865
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.122 1
Trypanosoma brucei PAB1-binding protein , putative 0.0053 0.122 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0046 0.0985 0.0985
Mycobacterium ulcerans polyketide synthase 0.0053 0.1212 0.481
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0025 0.0221 0.1136
Echinococcus multilocularis muscleblind protein 1 0.0298 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.122 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1947 0.9768
Brugia malayi jmjC domain containing protein 0.0071 0.1865 0.1865
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0618 0.0618
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.005 0.1101 0.4065
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0038 0.0684 0.0684
Brugia malayi TAR-binding protein 0.0067 0.1707 0.1707
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0041 0.0805 0.2064
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.2574 0.4841
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.1865 0.1865
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.1865 0.1865
Echinococcus granulosus muscleblind protein 0.0298 1 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0053 0.1212 0.481
Mycobacterium leprae Polyketide synthase Pks13 0.0074 0.1982 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.7783 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 16.5113 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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