Detailed information for compound 136818

Basic information

Technical information
  • TDR Targets ID: 136818
  • Name: 6-methyl-9b-phenyl-2,3-dihydro-[1,3]thiazolo[ 2,3-a]isoindol-5-one
  • MW: 281.372 | Formula: C17H15NOS
  • H donors: 0 H acceptors: 1 LogP: 3.36 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc2c1C(=O)N1C2(SCC1)c1ccccc1
  • InChi: 1S/C17H15NOS/c1-12-6-5-9-14-15(12)16(19)18-10-11-20-17(14,18)13-7-3-2-4-8-13/h2-9H,10-11H2,1H3
  • InChiKey: VBYFEJWUTSGMIU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-methyl-9b-phenyl-2,3-dihydrothiazolo[2,3-a]isoindol-5-one
  • 6-methyl-9b-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-b]isoindol-5-one
  • 6-methyl-9b-phenyl-2,3-dihydrothiazolo[3,2-b]isoindol-5-one
  • AIDS005603
  • 6-Methyl-9b-phenyl-2,3-dihydrothiazolo-[2,3-a]isoindol-5(9bH)-one
  • AIDS-005603
  • Thiazoloisoindol-5-one deriv. 47

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
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
Trypanosoma cruzi trypanothione reductase, putative 0.0029 0.0737 0.0712
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0029 0.0737 0.0737
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0216 0.7856 1
Brugia malayi glutathione reductase 0.0085 0.2862 0.4452
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0321 0.0192
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0172 0.6172 1
Treponema pallidum ribonuclease H (rnhA) 0.0027 0.063 0.1021
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0029 0.0717 0.0676
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0737 0.0712
Brugia malayi RNase H family protein 0.0027 0.063 0.071
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0172 0.6172 1
Trypanosoma brucei ribonuclease H1 0.0027 0.063 0.0528
Entamoeba histolytica recQ family helicase, putative 0.002 0.0375 0.0607
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0321 0.052
Treponema pallidum NADH oxidase 0.0029 0.0737 0.1195
Echinococcus granulosus ATP dependent DNA helicase Q1 0.002 0.0375 0.0282
Plasmodium vivax glutathione reductase, putative 0.0085 0.2862 0.4638
Loa Loa (eye worm) RecQ helicase 0.002 0.0375 0.0607
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0172 0.6172 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0737 0.0712
Schistosoma mansoni hypothetical protein 0.0016 0.0206 0.0206
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0103 0.3559 0.3559
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.0375 0.0092
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0172 0.6172 0.7765
Treponema pallidum phosphoglycerate kinase 0.0172 0.6172 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0194 0.7028 0.8901
Mycobacterium ulcerans phosphoglycerate kinase 0.0172 0.6172 1
Trypanosoma brucei hypothetical protein, conserved 0.0029 0.0717 0.0676
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0103 0.3559 0.5621
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0029 0.0737 0.0712
Giardia lamblia Sgs1 DNA helicase, putative 0.002 0.0375 0.0092
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0069 0.2244 0.2244
Brugia malayi RNase H family protein 0.0027 0.063 0.071
Schistosoma mansoni phosphoglucomutase 0.0027 0.063 0.063
Leishmania major trypanothione reductase 0.0085 0.2862 0.4344
Leishmania major ribonuclease H1, putative 0.0027 0.063 0.0528
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0172 0.6172 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0737 0.0712
Trichomonas vaginalis glutathione reductase, putative 0.0029 0.0737 0.0712
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0029 0.0737 0.0712
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0321 0.0192
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0216 0.7856 1
Brugia malayi RNase H family protein 0.0027 0.063 0.071
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0027 0.063 0.0528
Plasmodium falciparum thioredoxin reductase 0.0029 0.0737 0.0712
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0085 0.2862 0.3373
Mycobacterium tuberculosis Probable oxidoreductase 0.0216 0.7856 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0029 0.0737 0.0712
Loa Loa (eye worm) ATP-dependent DNA helicase 0.002 0.0375 0.0607
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0321 0.052
Plasmodium falciparum glutathione reductase 0.0085 0.2862 0.4344
Trypanosoma brucei phosphoglycerate kinase 0.0172 0.6172 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1494 0.2158
Echinococcus granulosus ATP dependent DNA helicase Q5 0.002 0.0375 0.0282
Trypanosoma cruzi ribonuclease H1, putative 0.0027 0.063 0.0528
Plasmodium vivax phosphoglycerate kinase, putative 0.0172 0.6172 1
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0717 0.0676
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.002 0.0375 0.0092
Schistosoma mansoni ap endonuclease 0.0019 0.0321 0.0321
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0321 0.0192
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0194 0.7028 0.5085
Schistosoma mansoni DNA helicase recq1 0.002 0.0375 0.0375
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0029 0.0737 0.0712
Toxoplasma gondii thioredoxin reductase 0.0085 0.2862 0.4638
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0029 0.0737 0.0712
Chlamydia trachomatis phosphoglycerate kinase 0.0172 0.6172 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0029 0.0737 0.0712
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0029 0.0737 0.0712
Schistosoma mansoni hypothetical protein 0.01 0.3434 0.3434
Trypanosoma brucei phosphoglycerate kinase 0.0172 0.6172 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0029 0.0737 0.0712
Brugia malayi Phosphoglycerate kinase 0.0063 0.2019 0.3039
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0029 0.0737 0.089
Echinococcus multilocularis thioredoxin glutathione reductase 0.0086 0.2881 0.4484
Trypanosoma brucei phosphoglycerate kinase 0.0063 0.2019 0.2902
Echinococcus multilocularis bloom syndrome protein 0.002 0.0375 0.0282
Toxoplasma gondii Alpha-galactosidase 0.0015 0.0169 0.0275
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0029 0.0737 0.0553
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0194 0.7028 0.8901
Schistosoma mansoni hypothetical protein 0.0016 0.0206 0.0206
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0063 0.2019 0.2902
Giardia lamblia Phosphoglycerate kinase 0.0172 0.6172 1
Schistosoma mansoni DNA helicase recq5 0.002 0.0375 0.0375
Brugia malayi Phosphoglycerate kinase 0.0172 0.6172 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0321 0.052
Plasmodium falciparum thioredoxin reductase 0.0085 0.2862 0.4344
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1494 0.242
Trypanosoma cruzi ribonuclease H1, putative 0.0027 0.063 0.0528
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.0375 0.0282
Loa Loa (eye worm) hypothetical protein 0.0049 0.1494 0.242
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0029 0.0737 0.0712
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0898 0.1159
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0029 0.0737 0.0712
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0172 0.6172 1
Schistosoma mansoni phosphoglycerate kinase 0.0172 0.6172 0.6172
Trichomonas vaginalis DNA helicase recq, putative 0.002 0.0375 0.0092
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0063 0.2019 0.2902
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0737 0.0712
Trypanosoma brucei unspecified product 0.0029 0.0717 0.0676
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0194 0.7028 0.8901
Echinococcus multilocularis ribonuclease H1 0.0027 0.063 0.071
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0103 0.3559 0.3559
Loa Loa (eye worm) glutathione reductase 0.0085 0.2862 0.4638
Schistosoma mansoni phosphoglycerate kinase 0.0172 0.6172 0.6172
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0029 0.0737 0.0712
Loa Loa (eye worm) hypothetical protein 0.0069 0.2244 0.3635
Loa Loa (eye worm) hypothetical protein 0.0172 0.6172 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0737 0.0712
Giardia lamblia Ribonuclease H 0.0027 0.063 0.0528
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.0375 0.0092
Schistosoma mansoni hypothetical protein 0.0034 0.0898 0.0898
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1494 0.2158
Schistosoma mansoni ap endonuclease 0.0019 0.0321 0.0321
Brugia malayi Thioredoxin reductase 0.0085 0.2862 0.4452
Entamoeba histolytica phosphoglycerate kinase, putative 0.0172 0.6172 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0029 0.0737 0.0712
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0022 0.0438 0.0389
Echinococcus multilocularis phosphoglycerate kinase 1 0.0172 0.6172 1
Trichomonas vaginalis DNA helicase recq, putative 0.002 0.0375 0.0092
Echinococcus granulosus ribonuclease H1 0.0027 0.063 0.071
Plasmodium falciparum glutathione reductase 0.0029 0.0737 0.0712
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0103 0.3559 0.5621
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0737 0.0712
Onchocerca volvulus Ribonuclease H1 homolog 0.0027 0.063 0.5
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0029 0.0737 0.089
Schistosoma mansoni hypothetical protein 0.0016 0.0206 0.0206
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0103 0.3559 0.5621
Brugia malayi Bloom's syndrome protein homolog 0.002 0.0375 0.0282
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0103 0.3559 0.3559
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0029 0.0737 0.1195
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0029 0.0737 0.089
Mycobacterium tuberculosis Probable reductase 0.0194 0.7028 0.8901
Toxoplasma gondii ribonuclease HI protein 0.0027 0.063 0.1021
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.002 0.0375 0.0282
Giardia lamblia NADH oxidase lateral transfer candidate 0.0029 0.0737 0.0712
Trypanosoma cruzi trypanothione reductase, putative 0.0085 0.2862 0.4344
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0029 0.0737 0.0712
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0022 0.0438 0.0389
Schistosoma mansoni phosphoglucomutase 0.0027 0.063 0.063
Leishmania major phosphoglycerate kinase C, glycosomal 0.0172 0.6172 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0086 0.2881 0.4484
Toxoplasma gondii melibiase subfamily protein 0.0103 0.3559 0.5767
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0717 0.0676
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0029 0.0737 0.0712
Trichomonas vaginalis ribonuclease H1, putative 0.0027 0.063 0.0528
Trichomonas vaginalis mercuric reductase, putative 0.0029 0.0737 0.0712
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0069 0.2244 0.3286
Loa Loa (eye worm) hypothetical protein 0.0034 0.0898 0.1455
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.0375 0.0607
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0029 0.0737 0.1195
Plasmodium falciparum phosphoglycerate kinase 0.0172 0.6172 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0029 0.0737 0.0712
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0029 0.0737 0.0712
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0172 0.6172 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0206 0.0334
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0029 0.0737 0.1195
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0321 0.052
Trypanosoma brucei trypanothione reductase 0.0085 0.2862 0.4344
Brugia malayi Melibiase family protein 0.0069 0.2244 0.3415
Trichomonas vaginalis DNA helicase recq1, putative 0.002 0.0375 0.0092
Schistosoma mansoni phosphoglucomutase 0.0027 0.063 0.063
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0029 0.0737 0.0712
Loa Loa (eye worm) hypothetical protein 0.002 0.0375 0.0607
Mycobacterium tuberculosis Probable dehydrogenase 0.0194 0.7028 0.8901
Echinococcus granulosus phosphoglycerate kinase 1 0.0172 0.6172 1
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.002 0.0375 0.0282
Plasmodium vivax thioredoxin reductase, putative 0.0085 0.2862 0.4638
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0069 0.2244 0.2244
Loa Loa (eye worm) thioredoxin reductase 0.0085 0.2862 0.4638
Trypanosoma brucei phosphoglycerate kinase, putative 0.0063 0.2019 0.2902
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.0375 0.0282
Trypanosoma brucei RNA helicase, putative 0.01 0.3434 0.532
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0216 0.7856 1
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.002 0.0375 0.0092
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.0063 0.2019 0.2902
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0063 0.2019 0.2902
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0194 0.7028 0.8901
Toxoplasma gondii exonuclease III APE 0.0019 0.0321 0.052
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0206 0.0334
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0015 0.0169 0.0169
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.0375 0.0607
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.0375 0.0092
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0103 0.3559 0.3559
Schistosoma mansoni hypothetical protein 0.0016 0.0206 0.0206
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0063 0.2019 0.2902
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0172 0.6172 1
Echinococcus granulosus bloom syndrome protein 0.002 0.0375 0.0282
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0063 0.2019 0.2902
Toxoplasma gondii NADPH-glutathione reductase 0.0029 0.0737 0.1195
Leishmania major phosphoglycerate kinase B, cytosolic 0.0172 0.6172 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8 uM Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT) ChEMBL. 7689109
IC50 (binding) = 8 uM Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT) ChEMBL. 7689109

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

1 literature reference was collected for this gene.

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