Detailed information for compound 1396881

Basic information

Technical information
  • TDR Targets ID: 1396881
  • Name: 3-[(5-chloro-2,4-dimethoxyphenyl)amino]-2-[4- (trifluoromethyl)phenyl]inden-1-one
  • MW: 459.845 | Formula: C24H17ClF3NO3
  • H donors: 1 H acceptors: 1 LogP: 6.28 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)c(cc1NC1=C(c2ccc(cc2)C(F)(F)F)C(=O)c2c1cccc2)Cl
  • InChi: 1S/C24H17ClF3NO3/c1-31-19-12-20(32-2)18(11-17(19)25)29-22-15-5-3-4-6-16(15)23(30)21(22)13-7-9-14(10-8-13)24(26,27)28/h3-12,29H,1-2H3
  • InChiKey: ILPCUMUMXPOJJP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(5-chloro-2,4-dimethoxy-phenyl)amino]-2-[4-(trifluoromethyl)phenyl]inden-1-one
  • 3-[(5-chloro-2,4-dimethoxyphenyl)amino]-2-[4-(trifluoromethyl)phenyl]-1-indenone
  • C301-6098
  • NCGC00107268-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
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
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0375 0.0349
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0216 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0199 0.0174
Onchocerca volvulus 0.0036 0.0216 0.0034
Leishmania major N-myristoyl transferase, putative 0.0357 0.4149 1
Brugia malayi PHD-finger family protein 0.0035 0.0205 0.0157
Giardia lamblia CDC72 0.0357 0.4149 1
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0375 0.0349
Brugia malayi Bromodomain containing protein 0.0091 0.0885 0.1853
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1543 0.3664
Echinococcus multilocularis zinc finger protein 0.0024 0.0063 0.0037
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1543 0.3664
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.0205 0.0414
Echinococcus granulosus peregrin 0.0038 0.024 0.0215
Loa Loa (eye worm) hypothetical protein 0.0052 0.0405 0.09
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.0468 0.0468
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0357 0.4149 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0216 0.0216
Brugia malayi Pre-SET motif family protein 0.0251 0.2858 0.6777
Brugia malayi jmjC domain containing protein 0.0045 0.0325 0.0455
Trypanosoma cruzi N-myristoyl transferase, putative 0.0357 0.4149 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0205 0.0414
Schistosoma mansoni jumonji/arid domain-containing protein 0.0045 0.0325 0.0325
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.1188 0.1165
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.0205 0.0205
Plasmodium vivax SET domain protein, putative 0.0036 0.0216 0.0026
Schistosoma mansoni hypothetical protein 0.0025 0.0079 0.0079
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0079 0.0107
Brugia malayi Bromodomain containing protein 0.0046 0.0341 0.0495
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0665 0.1532
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0216 0.019
Loa Loa (eye worm) hypothetical protein 0.0057 0.0468 0.1053
Trypanosoma brucei N-myristoyltransferase 0.0357 0.4149 1
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0898 0.0898
Trypanosoma cruzi N-myristoyl transferase, putative 0.0357 0.4149 1
Echinococcus granulosus zinc finger protein 0.0024 0.0063 0.0037
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.0658 0.0634
Schistosoma mansoni hypothetical protein 0.0035 0.0205 0.0205
Schistosoma mansoni bromodomain containing protein 0.0076 0.0711 0.0711
Onchocerca volvulus 0.0286 0.3284 1
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0357 0.4149 0.4134
Trypanosoma brucei N-myristoyl transferase, putative 0.0357 0.4149 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0306 0.0281
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0107 0.0082
Trichomonas vaginalis N-myristoyl transferase, putative 0.0357 0.4149 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0216 0.0183
Loa Loa (eye worm) N-myristoyltransferase 2 0.0357 0.4149 1
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0357 0.4149 0.4134
Brugia malayi Bromodomain containing protein 0.0038 0.024 0.0245
Loa Loa (eye worm) hypothetical protein 0.0046 0.0342 0.0746
Schistosoma mansoni zinc finger protein 0.0024 0.0063 0.0063
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.1188 0.1165
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.0468 0.0444
Schistosoma mansoni N-myristoyltransferase 0.0357 0.4149 0.4149
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.0658 0.0634
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0216 0.0216
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0205 0.018
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.0205 0.018
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.0468 0.0468
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0357 0.4149 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.0468 0.0444
Schistosoma mansoni jumonji/arid domain-containing protein 0.0045 0.0325 0.0325
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2858 0.6861
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0026 0.0026
Brugia malayi N-myristoyltransferase 2 0.0357 0.4149 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0821 0.1911
Loa Loa (eye worm) jmjC domain-containing protein 0.0045 0.0325 0.0704
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.0049 0.0377 0.0831
Brugia malayi MH2 domain containing protein 0.0144 0.1543 0.3495
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0107 0.0082
Echinococcus granulosus lysine specific demethylase 5A 0.0045 0.0325 0.0299
Echinococcus multilocularis peregrin 0.0038 0.024 0.0215
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0107 0.0107
Loa Loa (eye worm) hypothetical protein 0.006 0.0514 0.1164
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0296 0.0271
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0357 0.4149 0.5
Brugia malayi jmjC domain containing protein 0.0115 0.1188 0.2611
Trichomonas vaginalis set domain proteins, putative 0.0286 0.3284 0.4235
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0306 0.0281

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) = 8.9125 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 10 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) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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