Detailed information for compound 1399672

Basic information

Technical information
  • TDR Targets ID: 1399672
  • Name: N-cyclohexyl-2-[[3-(3,5-dimethylphenyl)-4-oxo -5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetam ide
  • MW: 460.591 | Formula: C26H28N4O2S
  • H donors: 2 H acceptors: 2 LogP: 5.72 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCCCC1)CSc1nc2c3ccccc3[nH]c2c(=O)n1c1cc(C)cc(c1)C
  • InChi: 1S/C26H28N4O2S/c1-16-12-17(2)14-19(13-16)30-25(32)24-23(20-10-6-7-11-21(20)28-24)29-26(30)33-15-22(31)27-18-8-4-3-5-9-18/h6-7,10-14,18,28H,3-5,8-9,15H2,1-2H3,(H,27,31)
  • InChiKey: JGNOPPCWJPKQLJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-cyclohexyl-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]thio]acetamide
  • N-cyclohexyl-2-[[3-(3,5-dimethylphenyl)-4-keto-5H-pyrimido[5,4-b]indol-2-yl]thio]acetamide
  • N-cyclohexyl-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]ethanamide
  • Oprea1_172763
  • G856-0947
  • NCGC00135479-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Plasmodium falciparum metacaspase-like protein 0.0026 0.0332 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0539 0.1028
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0026 0.0332 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0026 0.0332 0.5
Trypanosoma cruzi metacaspase, putative 0.0026 0.0332 0.5
Trypanosoma brucei metacaspase MCA3 0.0026 0.0332 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 0.1895 1
Brugia malayi hypothetical protein 0.0182 0.5166 1
Leishmania major metacaspase, putative 0.0026 0.0332 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0026 0.0332 0.5
Schistosoma mansoni caspase-3 (C14 family) 0.0026 0.0332 0.1719
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1034 0.1989
Onchocerca volvulus 0.0033 0.0539 0.0426
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1895 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1895 0.3667
Trypanosoma cruzi metacaspase, putative 0.0026 0.0332 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0332 0.0643
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0026 0.0332 0.1719
Echinococcus multilocularis caspase 2 0.0026 0.0332 0.1719
Echinococcus granulosus caspase 0.0026 0.0332 0.1719
Schistosoma mansoni SET domain protein 0.0032 0.052 0.2713
Echinococcus granulosus lamin 0.0033 0.0539 0.2811
Echinococcus multilocularis lamin 0.0033 0.0539 0.2811
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1895 0.3667
Schistosoma mansoni intermediate filament proteins 0.0033 0.0539 0.2811
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.3128 0.6054
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1895 1
Echinococcus granulosus lamin dm0 0.0033 0.0539 0.2811
Schistosoma mansoni caspase-7 (C14 family) 0.0026 0.0332 0.1719
Schistosoma mansoni lamin 0.0033 0.0539 0.2811
Echinococcus multilocularis lamin dm0 0.0033 0.0539 0.2811
Brugia malayi RNA binding protein 0.0076 0.1895 0.3657
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0026 0.0332 0.5
Onchocerca volvulus 0.0033 0.0539 0.0426
Schistosoma mansoni caspase-7 (C14 family) 0.0026 0.0332 0.1719
Trypanosoma brucei metacaspase MCA2 0.0026 0.0332 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0332 0.5
Trypanosoma cruzi metacaspase, putative 0.0026 0.0332 0.5
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0072 0.0123
Loa Loa (eye worm) hypothetical protein 0.0016 0.0018 0.0036
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1895 1
Onchocerca volvulus 0.0182 0.5166 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0026 0.0332 0.1719
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1895 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0026 0.0332 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0332 0.5
Trypanosoma cruzi metacaspase 5, putative 0.0026 0.0332 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0332 0.5
Brugia malayi MH2 domain containing protein 0.0116 0.3128 0.6048
Plasmodium falciparum metacaspase 1 0.0026 0.0332 0.5
Brugia malayi Cell death protein 3 precursor 0.0026 0.0332 0.0629
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1034 0.1989
Loa Loa (eye worm) hypothetical protein 0.0026 0.0332 0.0643
Echinococcus multilocularis musashi 0.0033 0.0539 0.2811
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1895 1
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0332 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.1034 0.2002
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1895 0.3657
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0559 0.1068
Loa Loa (eye worm) hypothetical protein 0.0182 0.5166 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0008 0.0016
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0026 0.0332 0.1719
Brugia malayi TAR-binding protein 0.0076 0.1895 0.3657
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0026 0.0332 0.0629
Loa Loa (eye worm) hypothetical protein 0.0033 0.0539 0.1042
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0026 0.0332 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0539 0.1042
Trypanosoma cruzi metacaspase, putative 0.0026 0.0332 0.5
Plasmodium vivax hypothetical protein, conserved 0.0026 0.0332 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0026 0.0332 0.5
Brugia malayi intermediate filament protein 0.0033 0.0539 0.1028
Echinococcus multilocularis caspase 0.0026 0.0332 0.1719
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0026 0.0332 0.5
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0539 0.1042
Loa Loa (eye worm) hypothetical protein 0.0015 0.0008 0.0016
Schistosoma mansoni lamin 0.0033 0.0539 0.2811
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1034 0.2002
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.0018 0.0054
Echinococcus granulosus caspase 2 0.0026 0.0332 0.1719
Trypanosoma brucei Metacaspase-4 0.0026 0.0332 0.5
Plasmodium vivax metacaspase 1, putative 0.0026 0.0332 0.5
Trypanosoma brucei metacaspase 5, putative 0.0026 0.0332 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1895 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0026 0.0332 0.5
Schistosoma mansoni hypothetical protein 0.0033 0.0559 0.2922
Trypanosoma cruzi metacaspase 5, putative 0.0026 0.0332 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.3128 0.6054
Echinococcus granulosus histone lysine N methyltransferase NSD3 0.0032 0.052 0.2713
Loa Loa (eye worm) RNA binding protein 0.0076 0.1895 0.3667
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0332 0.5
Echinococcus granulosus intermediate filament protein 0.0033 0.0539 0.2811
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0026 0.0332 0.5
Echinococcus granulosus caspase 8 0.0026 0.0332 0.1719
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0072 0.0139
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0332 0.5
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0026 0.0332 0.5
Echinococcus multilocularis caspase 8 0.0026 0.0332 0.1719
Echinococcus multilocularis histone lysine N methyltransferase NSD3 0.0032 0.052 0.2713
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0026 0.0332 0.5
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.0018 0.0054
Trypanosoma brucei metacaspase 0.0026 0.0332 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0559 0.1083
Loa Loa (eye worm) hypothetical protein 0.0032 0.052 0.1007

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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