Detailed information for compound 1284101

Basic information

Technical information
  • TDR Targets ID: 1284101
  • Name: 3-[(3,4-dimethylphenyl)amino]-2-oxo-1H-indole -3-carbonitrile
  • MW: 277.321 | Formula: C17H15N3O
  • H donors: 2 H acceptors: 2 LogP: 3.09 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC1(Nc2ccc(c(c2)C)C)C(=O)Nc2c1cccc2
  • InChi: 1S/C17H15N3O/c1-11-7-8-13(9-12(11)2)20-17(10-18)14-5-3-4-6-15(14)19-16(17)21/h3-9,20H,1-2H3,(H,19,21)
  • InChiKey: SRQGGZFNROIJCS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(3,4-dimethylphenyl)amino]-2-oxo-indoline-3-carbonitrile
  • 3-[(3,4-dimethylphenyl)amino]-2-oxo-3-indolinecarbonitrile
  • 3-[(3,4-dimethylphenyl)amino]-2-keto-indoline-3-carbonitrile
  • Oprea1_260077
  • MLS000706252
  • SMR000288304
  • AE-848/12530062
  • STOCK2S-83906
  • 3-(3,4-Dimethyl-phenylamino)-2-oxo-2,3-dihydro-1H-indole-3-carbonitrile
  • BAS 06103685

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1314 0.1264
Echinococcus multilocularis lysine specific demethylase 5A 0.0067 0.117 0.112
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1314 0.1264
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0158 0.3381 0.3249
Brugia malayi hypothetical protein 0.003 0.0264 0.0268
Schistosoma mansoni jumonji/arid domain-containing protein 0.0067 0.117 0.3152
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8158 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0422 0.9858 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0401 0.0346
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0158 0.3381 0.3249
Brugia malayi jmjC domain containing protein 0.0067 0.117 0.1187
Loa Loa (eye worm) hypothetical protein 0.0036 0.0401 0.0351
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0076 0.1373 0.1155
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.567 0.5727
Trypanosoma cruzi Emopamil binding protein, putative 0.0158 0.3381 0.3249
Brugia malayi Muscleblind-like protein 0.018 0.3934 0.3991
Brugia malayi Pre-SET motif family protein 0.0251 0.567 0.5752
Entamoeba histolytica acetyltransferase, GNAT family 0.0045 0.0616 0.069
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1314 0.3558
Onchocerca volvulus 0.0158 0.3381 0.487
Echinococcus multilocularis expressed protein 0.0428 1 1
Loa Loa (eye worm) hypothetical protein 0.0216 0.4804 0.4843
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0076 0.1373 0.1624
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.8158 1
Schistosoma mansoni jumonji domain containing protein 0.0067 0.117 0.3152
Brugia malayi hypothetical protein 0.0022 0.0057 0.0058
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0076 0.1373 0.1323
Onchocerca volvulus 0.0286 0.652 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0067 0.117 0.112
Brugia malayi A-kinase anchor protein 10, precursor 0.0022 0.0057 0.0058
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1314 0.1094
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0049 0.0716 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0049 0.0716 0.0662
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0158 0.3381 0.3249
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.3739 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0401 0.0974
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1314 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0166 0.3589 1
Brugia malayi regulator of G-protein signaling egl-10 0.0022 0.0057 0.0058
Echinococcus multilocularis transcription factor Dp 1 0.0044 0.0592 0.0538
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0401 0.0346
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8158 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0369 0.0313
Brugia malayi PXA domain containing protein 0.0022 0.0057 0.0058
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8158 1
Echinococcus multilocularis muscleblind protein 0.018 0.3934 0.3899
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0022 0.0057 0.0058
Schistosoma mansoni jumonji/arid domain-containing protein 0.0067 0.117 0.3152
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0049 0.0716 0.4304
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.3739 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8158 1
Loa Loa (eye worm) hypothetical protein 0.018 0.3934 0.3956
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0076 0.1373 0.1392
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.8158 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.8158 1
Brugia malayi PXA domain containing protein 0.0022 0.0057 0.0058
Trichomonas vaginalis bromodomain-containing protein, putative 0.0049 0.0716 0.0813
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8158 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0076 0.1373 0.3724
Loa Loa (eye worm) hypothetical protein 0.0422 0.9858 1
Leishmania major C-8 sterol isomerase-like protein 0.0422 0.9858 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0067 0.117 0.112
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0422 0.9858 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0401 0.0974
Echinococcus multilocularis muscleblind protein 1 0.018 0.3934 0.3899
Brugia malayi acetyltransferase, GNAT family protein 0.0166 0.3589 0.364
Trypanosoma brucei Emopamil binding protein, putative 0.0158 0.3381 0.3249
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0049 0.0716 0.0813
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1314 0.3558
Brugia malayi jmjC domain containing protein 0.0067 0.117 0.1187
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.3739 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0401 0.0407
Brugia malayi Regulator of G protein signaling domain containing protein 0.0022 0.0057 0.0058
Loa Loa (eye worm) jmjC domain-containing protein 0.0067 0.117 0.1136
Echinococcus granulosus histone acetyltransferase KAT2B 0.0162 0.3475 0.3437
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0422 0.9858 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0166 0.3589 0.3552
Leishmania major hypothetical protein, conserved 0.0158 0.3381 0.3249
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0401 0.0974
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0401 0.1308
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8158 1
Echinococcus granulosus transcription factor Dp 1 0.0044 0.0592 0.0538
Brugia malayi Regulator of G protein signaling domain containing protein 0.0022 0.0057 0.0058
Plasmodium vivax SET domain protein, putative 0.0036 0.0401 0.3039
Loa Loa (eye worm) hypothetical protein 0.018 0.3934 0.3956
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8158 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0076 0.1373 0.1155
Plasmodium falciparum histone acetyltransferase GCN5 0.0045 0.0616 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0049 0.0716 0.4304
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0401 0.0974
Trichomonas vaginalis set domain proteins, putative 0.0286 0.652 0.7979
Trypanosoma cruzi Emopamil binding protein, putative 0.0158 0.3381 0.3249
Echinococcus granulosus lysine specific demethylase 5A 0.0067 0.117 0.112
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0076 0.1373 0.1155
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0076 0.1373 0.1323
Loa Loa (eye worm) acetyltransferase 0.0166 0.3589 0.3603
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0401 0.0346
Loa Loa (eye worm) hypothetical protein 0.003 0.0264 0.0211
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0076 0.1373 0.1155
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.8158 0.5
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0076 0.1373 0.1342
Brugia malayi regulator of G-protein signaling rgs-7 0.0022 0.0057 0.0058
Echinococcus granulosus muscleblind protein 0.018 0.3934 0.3899
Brugia malayi hypothetical protein 0.0022 0.0057 0.0058
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8158 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5323 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 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) 8.2753 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
Potency (binding) 8.9125 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 15.8114 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (binding) = 31.6228 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) 32.6427 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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