Detailed information for compound 117995

Basic information

Technical information
  • TDR Targets ID: 117995
  • Name: 4-[[4-amino-6-(2,4,6-trimethylanilino)-1,3,5- triazin-2-yl]amino]benzonitrile
  • MW: 345.401 | Formula: C19H19N7
  • H donors: 3 H acceptors: 4 LogP: 4.19 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)Nc1nc(nc(n1)N)Nc1c(C)cc(cc1C)C
  • InChi: 1S/C19H19N7/c1-11-8-12(2)16(13(3)9-11)23-19-25-17(21)24-18(26-19)22-15-6-4-14(10-20)5-7-15/h4-9H,1-3H3,(H4,21,22,23,24,25,26)
  • InChiKey: UMLZEJREMDUKPX-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[4-azanyl-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl]amino]benzenecarbonitrile
  • 4-[(4-amino-6-mesidino-s-triazin-2-yl)amino]benzonitrile
  • 4-[[4-amino-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile
  • 4-[[4-amino-6-[(2,4,6-trimethylphenyl)amino]-s-triazin-2-yl]amino]benzonitrile
  • 4-({3-Amino-5-[(2,4,6-trimethylphenyl)amino]1,3,5-triazin-2-yl}amino)benzenecarbonitrile
  • AIDS-108530
  • AIDS108530

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus granulosus sodium and chloride dependent glycine 0.0401982 0.122987 0.122987
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0399329 0.121803 0.53209
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.07204 0.265026 0.265026
Loa Loa (eye worm) hypothetical protein 0.0401982 0.122987 0.122987
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0399329 0.121803 0.53209
Mycobacterium ulcerans hypothetical protein 0.0126274 0 0.5
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0401982 0.122987 0.122987
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0133535 0.00323914 0.01415
Schistosoma mansoni blooms syndrome DNA helicase 0.0141351 0.00672558 0.00672558
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0639449 0.228915 0.228915
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0401982 0.122987 0.59402
Echinococcus granulosus cathepsin b 0.0307398 0.0807951 0.0807951
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0307398 0.0807951 0.0807951
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0639449 0.228915 0.228915
Loa Loa (eye worm) RecQ helicase 0.0855451 0.325269 0.325269
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0307398 0.0807951 0.352948
Loa Loa (eye worm) norepinephrine transporter 0.236804 1 1
Loa Loa (eye worm) hypothetical protein 0.0401982 0.122987 0.122987
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0307398 0.0807951 0.0807951
Giardia lamblia Sgs1 DNA helicase, putative 0.0275643 0.06663 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0307398 0.0807951 0.0807951
Loa Loa (eye worm) serotonin transporter b 0.236804 1 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0590414 0.207042 1
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0401982 0.122987 0.122987
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0401982 0.122987 0.59402
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0401982 0.122987 0.59402
Loa Loa (eye worm) hypothetical protein 0.0275643 0.06663 0.06663
Echinococcus granulosus cathepsin b 0.0307398 0.0807951 0.0807951
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.236804 1 1
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0275643 0.06663 0.06663
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0401982 0.122987 0.122987
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0401982 0.122987 0.122987
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0401982 0.122987 0.122987
Echinococcus granulosus serotonin transporter 0.236804 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0401982 0.122987 0.122987
Loa Loa (eye worm) hypothetical protein 0.236804 1 1
Plasmodium falciparum amino acid transporter, putative 0.0401982 0.122987 0.276987
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0401982 0.122987 0.122987
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0401982 0.122987 0.122987
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0141351 0.00672558 0.0293802
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0275643 0.06663 0.06663
Loa Loa (eye worm) hypothetical protein 0.0401982 0.122987 0.122987
Schistosoma mansoni blooms syndrome DNA helicase 0.07141 0.262215 0.262215
Toxoplasma gondii hypothetical protein 0.0401982 0.122987 0.59402
Toxoplasma gondii hypothetical protein 0.0401982 0.122987 0.59402
Loa Loa (eye worm) solute carrier family 6 member 4 0.236804 1 1
Entamoeba histolytica recQ family helicase, putative 0.0399329 0.121803 0.53209
Mycobacterium tuberculosis Conserved hypothetical alanine rich protein 0.0126274 0 0.5
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0275643 0.06663 0.06663
Brugia malayi Sodium:neurotransmitter symporter family protein 0.236804 1 1
Toxoplasma gondii cathepsin B 0.0133535 0.00323914 0.0156449
Trichomonas vaginalis DNA helicase recq, putative 0.0855451 0.325269 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0133535 0.00323914 0.00323914
Echinococcus multilocularis cathepsin b 0.0307398 0.0807951 0.0807951
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0639449 0.228915 1
Onchocerca volvulus 0.236804 1 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0401982 0.122987 0.122987
Loa Loa (eye worm) hypothetical protein 0.160412 0.65923 0.65923
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0275643 0.06663 0.06663
Schistosoma mansoni sodium-dependent amino acid transporter 0.0401982 0.122987 0.122987
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0275643 0.06663 0.06663
Loa Loa (eye worm) hypothetical protein 0.236804 1 1
Loa Loa (eye worm) hypothetical protein 0.0401982 0.122987 0.122987
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0133535 0.00323914 0.00995836
Schistosoma mansoni DNA helicase recq5 0.0275643 0.06663 0.06663
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0401982 0.122987 0.122987
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0401982 0.122987 0.122987
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0275643 0.06663 0.06663
Trichomonas vaginalis DNA helicase recq, putative 0.0399329 0.121803 0.37447
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0401982 0.122987 0.122987
Echinococcus multilocularis cathepsin b 0.0307398 0.0807951 0.0807951
Trypanosoma brucei cysteine peptidase C (CPC) 0.0133535 0.00323914 0.01415
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0133535 0.00323914 0.01415
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0401982 0.122987 0.122987
Schistosoma mansoni DNA helicase recq1 0.0275643 0.06663 0.06663
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0275643 0.06663 0.06663
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0401982 0.122987 0.122987
Schistosoma mansoni sodium/chloride dependent transporter 0.0401982 0.122987 0.122987
Echinococcus multilocularis transcription factor Dp 1 0.0367875 0.107773 0.107773
Echinococcus granulosus transcription factor Dp 1 0.0367875 0.107773 0.107773
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0141351 0.00672558 0.0293802
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0275643 0.06663 0.321819
Schistosoma mansoni sodium/chloride dependent transporter 0.236804 1 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0639449 0.228915 1
Trichomonas vaginalis DNA helicase recq1, putative 0.0855451 0.325269 1
Schistosoma mansoni retinoic acid receptor RXR 0.0748637 0.277622 0.277622
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0639449 0.228915 0.228915
Echinococcus multilocularis sodium and chloride dependent glycine 0.0401982 0.122987 0.122987
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0307398 0.0807951 0.0807951
Echinococcus multilocularis serotonin transporter 0.236804 1 1
Entamoeba histolytica recQ family helicase, putative 0.0134292 0.00357674 0.0156247
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0141351 0.00672558 0.0324841
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0401982 0.122987 0.122987
Loa Loa (eye worm) hypothetical protein 0.0307398 0.0807951 0.0807951
Plasmodium vivax hypothetical protein, conserved 0.0401982 0.122987 0.585122
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0597473 0.210191 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0401982 0.122987 0.122987
Entamoeba histolytica recQ family DNA helicase 0.0141351 0.00672558 0.0293802
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0639449 0.228915 1
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0731765 0.270095 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0748637 0.277622 0.277622
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0401982 0.122987 0.122987
Loa Loa (eye worm) hypothetical protein 0.0141351 0.00672558 0.00672558
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0401982 0.122987 0.122987
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0401982 0.122987 0.122987
Echinococcus granulosus bloom syndrome protein 0.0855451 0.325269 0.325269
Loa Loa (eye worm) cathepsin B 0.0133535 0.00323914 0.00323914
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0401982 0.122987 0.122987
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0401982 0.122987 0.5
Plasmodium falciparum transporter, putative 0.0401982 0.122987 0.276987
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0639449 0.228915 1
Loa Loa (eye worm) hypothetical protein 0.0401982 0.122987 0.122987
Plasmodium vivax ATP-dependent DNA helicase Q1, putative 0.0134292 0.00357674 0.0170166
Brugia malayi Bloom's syndrome protein homolog 0.0855451 0.325269 0.325269
Mycobacterium leprae conserved hypothetical protein 0.0126274 0 0.5
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0401982 0.122987 0.122987
Echinococcus granulosus sodium and chloride dependent glycine 0.0401982 0.122987 0.122987
Schistosoma mansoni sodium/chloride dependent transporter 0.0402488 0.123213 0.123213
Brugia malayi cathepsin B-like cysteine proteinase 0.0307398 0.0807951 0.0807951
Loa Loa (eye worm) hypothetical protein 0.0401982 0.122987 0.122987
Plasmodium vivax amine transporter, putative 0.0401982 0.122987 0.585122
Echinococcus multilocularis sodium and chloride dependent glycine 0.0401982 0.122987 0.122987
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0275643 0.06663 0.321819
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0399329 0.121803 0.53209
Loa Loa (eye worm) hypothetical protein 0.0401982 0.122987 0.122987
Treponema pallidum sodium- and chloride- dependent transporter 0.236804 1 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0639449 0.228915 0.228915
Brugia malayi hypothetical protein 0.0401982 0.122987 0.122987
Loa Loa (eye worm) hypothetical protein 0.236804 1 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0639449 0.228915 0.228915
Echinococcus multilocularis bloom syndrome protein 0.0855451 0.325269 0.325269
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0639449 0.228915 1

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 0.7 ug hr-1 ml-1 Area under the concentration time curve of the compound was determined in human after 100 mg/kg oral dosage ChEMBL. 15771441
AUC (ADMET) = 5.2 ug hr-1 ml-1 Area under the concentration time curve of the compound was determined in rat after 40 mg/kg oral dosage ChEMBL. 15771441
IC50 (functional) = 0.001 uM Inhibitory activity against LAI strain of HIV-I in MT-4 cell was determined ChEMBL. 11527704
IC50 (functional) = 0.002 uM Inhibitory activity against 103N strain of HIV-I in MT-4 cell was determined ChEMBL. 11527704
IC50 (functional) = 0.011 uM Inhibitory activity against 181C strain of HIV-I in MT-4 cell was determined ChEMBL. 11527704
IC50 (functional) = 0.037 uM Inhibitory activity against 100I strain of HIV-I in MT-4 cell was determined ChEMBL. 11527704
IC50 (functional) = 0.124 uM Inhibitory activity against 188L strain of HIV-1 in MT-4 cell was determined ChEMBL. 11527704
IC50 (functional) = 2.49 uM Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesiense STIB-900 assessed as reduction in parasite growth after 72 hrs ChEMBL. 25199582
IC50 (functional) = 4.84 uM Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Squib427 assessed as reduction in parasite growth after 72 hrs ChEMBL. 25199582
IC50 (functional) = 11.51 uM Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL2 infected in human MRC5 SV2 cells assessed as parasite growth inhibition after 168 hrs by beta-galactosidase assay ChEMBL. 25199582
IC50 (functional) = 20.71 uM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 infected in human O positive erythrocyte assessed as reduction in parasitemia after 72 hrs ChEMBL. 25199582
IC50 (functional) = 38.16 uM Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in primary peritoneal mouse macrophages assessed as reduction in parasite burdun ChEMBL. 25199582
pKa = 3.8 pKa value of the compound was determined ChEMBL. 15771441

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 25199582
Trypanosoma brucei gambiense 25199582

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

2 literature references were collected for this gene.

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