Detailed information for compound 1290687

Basic information

Technical information
  • TDR Targets ID: 1290687
  • Name: (5aS,10bR)-1-(phenylmethyl)-4,5a,6,10b-tetrah ydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2 -dioxide
  • MW: 329.413 | Formula: C18H19NO3S
  • H donors: 0 H acceptors: 2 LogP: 2.26 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=S1(=O)CCO[C@@H]2[C@H](N1Cc1ccccc1)c1ccccc1C2
  • InChi: 1S/C18H19NO3S/c20-23(21)11-10-22-17-12-15-8-4-5-9-16(15)18(17)19(23)13-14-6-2-1-3-7-14/h1-9,17-18H,10-13H2/t17-,18+/m0/s1
  • InChiKey: IQKDBXJSKJSTRN-ZWKOTPCHSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (5aS,10bR)-1-(benzyl)-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.0076 0.0147
Echinococcus multilocularis ornithine aminotransferase 0.0043 0.0124 0.0124
Echinococcus granulosus geminin 0.0167 0.1573 0.3558
Echinococcus granulosus polycomb protein SCMH1 0.0102 0.0814 0.1841
Schistosoma mansoni sex comb on midleg homolog 0.0102 0.0814 0.1167
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0039 0.0076 0.0147
Loa Loa (eye worm) hypothetical protein 0.0103 0.0824 0.1483
Entamoeba histolytica hypothetical protein 0.0076 0.0511 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0117 0.098 0.1404
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.2245 0.7049
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0083 0.0583 1
Schistosoma mansoni survival motor neuron protein 0.005 0.0197 0.0282
Schistosoma mansoni transcription factor LCR-F1 0.0076 0.0511 0.0732
Schistosoma mansoni hypothetical protein 0.0167 0.1573 0.2255
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0204 0.0368
Plasmodium falciparum ataxin-2 like protein, putative 0.0155 0.1428 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0039 0.0076 0.5
Mycobacterium leprae PROBABLE GLUTAMATE-1-SEMIALDEHYDE 2,1-AMINOMUTASE HEML (GSA) (GLUTAMATE-1-SEMIALDEHYDE AMINOTRANSFERASE) (GSA-AT) 0.0043 0.0124 0.03
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0069 0.043 0.043
Brugia malayi hypothetical protein 0.0155 0.1428 0.2572
Brugia malayi Probable ClpP-like protease 0.0083 0.0583 0.105
Echinococcus multilocularis peptidase Clp (S14 family) 0.0054 0.0251 0.0251
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0054 0.0251 0.0703
Loa Loa (eye worm) hypothetical protein 0.0243 0.2453 0.4418
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0043 0.0124 0.0944
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0204 0.0368
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0039 0.0076 0.0331
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0039 0.0076 0.0147
Schistosoma mansoni ap endonuclease 0.0039 0.0076 0.0109
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0043 0.0124 0.0223
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0204 0.0293
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0054 0.0251 0.0703
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0043 0.0124 0.03
Schistosoma mansoni ap endonuclease 0.0039 0.0076 0.0109
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0204 0.0204
Onchocerca volvulus 0.0102 0.0814 1
Plasmodium vivax ornithine aminotransferase, putative 0.0043 0.0124 0.0673
Echinococcus multilocularis Aminotransferase class III 0.0043 0.0124 0.0124
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1302 0.2345
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0076 0.0511 0.1155
Brugia malayi beta-lactamase 0.0035 0.003 0.0054
Brugia malayi mbt repeat family protein 0.0102 0.0814 0.1467
Echinococcus granulosus peptidase Clp S14 family 0.0054 0.0251 0.0567
Echinococcus multilocularis histone acetyltransferase MYST2 0.0117 0.098 0.098
Echinococcus granulosus ornithine aminotransferase 0.0043 0.0124 0.028
Plasmodium falciparum ataxin-2 like protein, putative 0.0155 0.1428 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0083 0.0583 0.1759
Loa Loa (eye worm) MBCTL1 0.0117 0.098 0.1765
Entamoeba histolytica hypothetical protein 0.0076 0.0511 1
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0043 0.0124 0.03
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.003 0.003
Mycobacterium ulcerans L-lysine aminotransferase 0.0043 0.0124 0.03
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0304 0.3172 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0039 0.0076 0.0076
Echinococcus multilocularis SAM and MBT domain containing protein 0.0102 0.0814 0.0814
Echinococcus granulosus survival motor neuron protein 1 0.0243 0.2453 0.5546
Brugia malayi exodeoxyribonuclease III family protein 0.0039 0.0076 0.0137
Mycobacterium tuberculosis Probable aminotransferase 0.0304 0.3172 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0039 0.0076 0.0331
Schistosoma mansoni hypothetical protein 0.0069 0.043 0.0616
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0083 0.0583 0.3955
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0204 0.0293
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0083 0.0583 1
Brugia malayi mbt repeat family protein 0.0102 0.0814 0.1467
Mycobacterium ulcerans acetylornithine aminotransferase 0.0043 0.0124 0.03
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.003 0.0043
Loa Loa (eye worm) hypothetical protein 0.0083 0.0583 0.105
Loa Loa (eye worm) hypothetical protein 0.0035 0.003 0.0054
Leishmania major hypothetical protein, conserved 0.0155 0.1428 1
Brugia malayi hypothetical protein 0.01 0.0787 0.1417
Echinococcus granulosus histone acetyltransferase MYST2 0.0117 0.098 0.2216
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0043 0.0124 0.03
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0043 0.0124 0.03
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0083 0.0583 0.0583
Schistosoma mansoni hypothetical protein 0.0167 0.1573 0.2255
Loa Loa (eye worm) hypothetical protein 0.0035 0.003 0.0054
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 0.0824 0.1483
Echinococcus granulosus Aminotransferase class III 0.0043 0.0124 0.028
Mycobacterium leprae Probable Acetylornithine aminotransferase ArgD 0.0043 0.0124 0.03
Schistosoma mansoni hypothetical protein 0.0076 0.0511 0.0732
Loa Loa (eye worm) hypothetical protein 0.0155 0.1428 0.2572
Brugia malayi hypothetical protein 0.0076 0.0511 0.092
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0102 0.0814 1
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0043 0.0124 0.03
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0083 0.0583 0.1759
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0083 0.0583 0.3955
Schistosoma mansoni hypothetical protein 0.063 0.6979 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.098 0.1765
Echinococcus multilocularis polycomb protein SCMH1 0.0102 0.0814 0.0814
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.003 0.0054
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0083 0.0583 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0304 0.3172 1
Loa Loa (eye worm) mbt repeat family protein 0.0102 0.0814 0.1467
Loa Loa (eye worm) beta-lactamase 0.0035 0.003 0.0054
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0039 0.0076 0.0331
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0197 0.0355
Loa Loa (eye worm) hypothetical protein 0.0102 0.0814 0.1467
Plasmodium vivax ataxin-2 like protein, putative 0.0155 0.1428 1
Entamoeba histolytica hypothetical protein 0.0076 0.0511 1
Schistosoma mansoni hypothetical protein 0.0071 0.0442 0.0634
Trypanosoma cruzi PAB1-binding protein , putative 0.0155 0.1428 1
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0043 0.0124 0.03
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0083 0.0583 0.1759
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0102 0.0814 0.1167
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0304 0.3172 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0043 0.0124 0.0178
Brugia malayi beta-lactamase family protein 0.0035 0.003 0.0054
Echinococcus multilocularis ornithine aminotransferase 0.0043 0.0124 0.0124
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0076 0.0511 0.0511
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.003 0.0054
Trypanosoma brucei PAB1-binding protein , putative 0.0155 0.1428 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0204 0.0204
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.003 0.0068
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0043 0.0124 0.0673
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM 0.0043 0.0124 0.03
Loa Loa (eye worm) hypothetical protein 0.0035 0.003 0.0054
Trypanosoma cruzi PAB1-binding protein , putative 0.0155 0.1428 1
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0304 0.3172 1
Echinococcus multilocularis geminin 0.0167 0.1573 0.1573
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0204 0.0293
Brugia malayi beta-lactamase family protein 0.0035 0.003 0.0054
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0103 0.0824 0.1483
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0204 0.0462
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0117 0.098 0.1765
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0117 0.098 0.2216
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0411 0.4422 0.4422
Toxoplasma gondii exonuclease III APE 0.0039 0.0076 0.0331
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.0076 0.0147
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1302 0.2345
Loa Loa (eye worm) hypothetical protein 0.0035 0.003 0.0054
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.0442 0.0797
Toxoplasma gondii LsmAD domain-containing protein 0.0155 0.1428 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0102 0.0814 0.1841
Entamoeba histolytica hypothetical protein 0.0076 0.0511 1
Echinococcus multilocularis survival motor neuron protein 1 0.0243 0.2453 0.2453
Brugia malayi MH2 domain containing protein 0.0144 0.1302 0.2345
Schistosoma mansoni peptidase Clp (S14 family) 0.0083 0.0583 0.0835
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0508 0.5552 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0054 0.0251 0.0703
Loa Loa (eye worm) hypothetical protein 0.0071 0.0442 0.0797
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0083 0.0583 0.3955
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 0.0824 0.1483
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0117 0.098 0.098
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0083 0.0583 0.3748
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0039 0.0076 0.0331
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.003 0.0043
Plasmodium falciparum ornithine aminotransferase 0.0043 0.0124 0.0354
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0039 0.0076 0.0172
Schistosoma mansoni hypothetical protein 0.005 0.0197 0.0282
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0069 0.043 0.0973
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0076 0.0331
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0083 0.0583 1
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0043 0.0124 0.03
Brugia malayi hypothetical protein 0.0243 0.2453 0.4418
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0043 0.0124 0.03
Loa Loa (eye worm) hypothetical protein 0.0035 0.003 0.0054
Onchocerca volvulus 0.005 0.0197 0.2128
Mycobacterium ulcerans hypothetical protein 0.0304 0.3172 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0411 0.4422 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0083 0.0583 0.1318
Loa Loa (eye worm) hypothetical protein 0.0035 0.003 0.0054
Brugia malayi follicle stimulating hormone receptor 0.0508 0.5552 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0204 0.0462
Schistosoma mansoni sex comb on midleg homolog 0.0102 0.0814 0.1167
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0039 0.0076 0.0137

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 4.1475 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

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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