Detailed information for compound 1357205

Basic information

Technical information
  • TDR Targets ID: 1357205
  • Name: 1-(2-methyl-2,3-dihydroindol-1-yl)-3-(4,4,6-t rimethyl-2-sulfanylidene-1,3-diazinan-1-yl)pr opan-1-one
  • MW: 345.502 | Formula: C19H27N3OS
  • H donors: 0 H acceptors: 1 LogP: 2.83 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CC(C)(C)N=C(N1CCC(=O)N1C(C)Cc2c1cccc2)S
  • InChi: 1S/C19H27N3OS/c1-13-11-15-7-5-6-8-16(15)22(13)17(23)9-10-21-14(2)12-19(3,4)20-18(21)24/h5-8,13-14H,9-12H2,1-4H3,(H,20,24)
  • InChiKey: CBINALUJVPNVDJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2-methylindolin-1-yl)-3-(4,4,6-trimethyl-2-thioxo-hexahydropyrimidin-1-yl)propan-1-one
  • 1-(2-methyl-1-indolinyl)-3-(4,4,6-trimethyl-2-thioxo-1-hexahydropyrimidinyl)propan-1-one
  • EU-0021100
  • IDI1_025456
  • ChemDiv3_007546
  • 4,4,6-trimethyl-1-[3-(2-methyl-2,3-dihydro-1H-indol-1-yl)-3-oxopropyl]tetrahydropyrimidine-2(1H)-thione
  • MLS000729595
  • SMR000307872

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0248 0.0453
Loa Loa (eye worm) hypothetical protein 0.0019 0.0248 0.0453
Echinococcus multilocularis geminin 0.0205 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0441 0.1254
Toxoplasma gondii exonuclease III APE 0.0023 0.0441 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0441 1
Echinococcus granulosus GPCR family 2 0.0019 0.0248 0.0248
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0441 0.1254
Loa Loa (eye worm) hypothetical protein 0.006 0.2411 0.4394
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0081 0.3517 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0441 0.0804
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0441 0.0804
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0119 0.5486 0.5486
Echinococcus multilocularis GPCR, family 2 0.0019 0.0248 0.0248
Mycobacterium ulcerans hypothetical protein 0.0081 0.3517 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0081 0.3517 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0441 1
Plasmodium falciparum esterase, putative 0.0081 0.3517 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0081 0.3517 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0081 0.3517 1
Trypanosoma brucei monoglyceride lipase, putative 0.0081 0.3517 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0248 0.0453
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0081 0.3517 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0081 0.3517 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0441 0.1254
Schistosoma mansoni hypothetical protein 0.0019 0.0248 0.0248
Schistosoma mansoni amidase 0.0119 0.5486 0.5486
Plasmodium falciparum lysophospholipase, putative 0.0081 0.3517 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0441 0.1254
Echinococcus granulosus fatty acid amide hydrolase 1 0.0119 0.5486 0.5486
Trypanosoma brucei monoglyceride lipase, putative 0.0081 0.3517 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0081 0.3517 1
Mycobacterium ulcerans lysophospholipase 0.0081 0.3517 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0441 0.0441
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0081 0.3517 1
Schistosoma mansoni hypothetical protein 0.0041 0.141 0.141
Loa Loa (eye worm) hypothetical protein 0.0041 0.141 0.257
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0248 0.0248
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0441 0.1254
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2411 0.4394
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.141 0.257
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0119 0.5486 0.5486
Trypanosoma cruzi monoglyceride lipase, putative 0.0081 0.3517 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0441 0.1254
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0081 0.3517 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.5486 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0014 0 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0119 0.5486 0.5486
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0081 0.3517 1
Leishmania major monoglyceride lipase, putative 0.0081 0.3517 1
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.3517 1
Schistosoma mansoni ap endonuclease 0.0023 0.0441 0.0441
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0441 0.1254
Schistosoma mansoni hypothetical protein 0.0019 0.0248 0.0248
Schistosoma mansoni hypothetical protein 0.0205 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0248 0.0248
Schistosoma mansoni hypothetical protein 0.0019 0.0248 0.0248
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2411 0.4394
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0441 0.0441
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0248 0.0453
Schistosoma mansoni ap endonuclease 0.0023 0.0441 0.0441
Plasmodium falciparum lysophospholipase, putative 0.0081 0.3517 1
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.3517 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0248 0.0248
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2411 0.4394
Plasmodium vivax PST-A protein 0.0081 0.3517 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0441 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0248 0.0248
Brugia malayi amidase 0.0119 0.5486 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0248 0.0248
Schistosoma mansoni fatty-acid amide hydrolase 0.0119 0.5486 0.5486
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0441 0.1254
Plasmodium falciparum lysophospholipase, putative 0.0081 0.3517 1
Schistosoma mansoni hypothetical protein 0.0205 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0052 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.5119 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 63.0957 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (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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