Detailed information for compound 1395583

Basic information

Technical information
  • TDR Targets ID: 1395583
  • Name: N-(3-chloro-2-methylphenyl)-6-(3,4-dihydro-1H -isoquinolin-2-ylmethyl)-1,3,5-triazine-2,4-d iamine
  • MW: 380.874 | Formula: C20H21ClN6
  • H donors: 2 H acceptors: 3 LogP: 3.89 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc(CN2CCc3c(C2)cccc3)nc(n1)Nc1cccc(c1C)Cl
  • InChi: 1S/C20H21ClN6/c1-13-16(21)7-4-8-17(13)23-20-25-18(24-19(22)26-20)12-27-10-9-14-5-2-3-6-15(14)11-27/h2-8H,9-12H2,1H3,(H3,22,23,24,25,26)
  • InChiKey: XVHXOCAAWQSDMK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3-chloro-2-methyl-phenyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,5-triazine-2,4-diamine
  • [4-amino-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-s-triazin-2-yl]-(3-chloro-2-methyl-phenyl)amine
  • SMR000142257
  • N-(3-chloro-2-methylphenyl)-6-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1,3,5-triazine-2,4-diamine
  • MLS000534801
  • Oprea1_838657
  • ST5105475

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase, type B Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
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
Schistosoma mansoni regulator of G protein signaling 0.0814 0.0921 0.3573
Echinococcus multilocularis beta adrenergic receptor kinase 0.0815 0.0922 0.0922
Brugia malayi A-kinase anchor protein 10, precursor 0.0814 0.0921 0.3573
Echinococcus granulosus regulator of G protein signaling 3 0.2185 0.2579 0.2579
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0815 0.0922 0.3575
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.0109 0.0109
Echinococcus granulosus axis inhibition protein axin 0.0814 0.0921 0.0921
Schistosoma mansoni regulator of G protein signaling 0.2185 0.2579 1
Echinococcus granulosus regulator of G protein signaling 3 0.2185 0.2579 0.2579
Brugia malayi regulator of G-protein signaling egl-10 0.0814 0.0921 0.3573
Echinococcus multilocularis regulator of G protein signaling 0.2185 0.2579 0.2579
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.0033 1
Entamoeba histolytica hypothetical protein 0.0814 0.0921 1
Echinococcus multilocularis regulator of G protein signaling 3 0.2185 0.2579 0.2579
Trichomonas vaginalis conserved hypothetical protein 0.0814 0.0921 1
Onchocerca volvulus 0.0052 0 0.5
Loa Loa (eye worm) PXA domain-containing protein 0.0814 0.0921 0.3573
Trichomonas vaginalis conserved hypothetical protein 0.0814 0.0921 1
Plasmodium falciparum glycogen synthase kinase 3 0.0052 0 0.5
Schistosoma mansoni lipoxygenase 0.0142 0.0109 0.0423
Schistosoma mansoni z-protein (S1r protein) 0.0814 0.0921 0.3573
Echinococcus multilocularis regulator of G protein signaling 7 0.0814 0.0921 0.0921
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.0814 0.0921 0.0921
Plasmodium vivax glycogen synthase kinase 3, putative 0.0052 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0814 0.0921 0.3573
Echinococcus multilocularis regulator of G protein signaling 3 0.2185 0.2579 0.2579
Echinococcus granulosus regulator of G protein signaling 7 0.0814 0.0921 0.0921
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0815 0.0922 0.3575
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.0033 0.0129
Echinococcus granulosus axis inhibition protein axin 0.0814 0.0921 0.0921
Brugia malayi regulator of G-protein signaling rgs-7 0.2185 0.2579 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.0033 0.0129
Schistosoma mansoni regulator of G protein signaling 0.0814 0.0921 0.3573
Loa Loa (eye worm) hypothetical protein 0.0814 0.0921 0.3573
Schistosoma mansoni lipoxygenase 0.01 0.0057 0.0222
Trichomonas vaginalis conserved hypothetical protein 0.0814 0.0921 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.0109 0.0109
Brugia malayi Regulator of G protein signaling domain containing protein 0.0814 0.0921 0.3573
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0814 0.0921 0.3573
Loa Loa (eye worm) RGS-3 protein 0.0814 0.0921 0.3573
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.0033 0.0129
Brugia malayi PXA domain containing protein 0.0814 0.0921 0.3573
Entamoeba histolytica hypothetical protein 0.0814 0.0921 1
Schistosoma mansoni regulator of G protein signaling 0.2185 0.2579 1
Schistosoma mansoni axis inhibition protein axin 0.0814 0.0921 0.3573
Schistosoma mansoni serine/threonine protein kinase 0.0815 0.0922 0.3575
Brugia malayi Regulator of G protein signaling domain containing protein 0.0814 0.0921 0.3573
Loa Loa (eye worm) hypothetical protein 0.0814 0.0921 0.3573
Echinococcus granulosus Regulator of G protein signaling 20 0.0814 0.0921 0.0921
Schistosoma mansoni regulator of G protein signaling 0.0814 0.0921 0.3573
Echinococcus granulosus beta-adrenergic receptor kinase 0.0815 0.0922 0.0922
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.0612 0.0612
Loa Loa (eye worm) hypothetical protein 0.2185 0.2579 1
Giardia lamblia Kinase, CMGC GSK 0.0052 0 0.5
Echinococcus multilocularis axis inhibition protein axin 0.0814 0.0921 0.0921
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0814 0.0921 1
Trichomonas vaginalis conserved hypothetical protein 0.0814 0.0921 1
Entamoeba histolytica hypothetical protein 0.0814 0.0921 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.0033 1
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.0814 0.0921 0.0921
Brugia malayi hypothetical protein 0.0814 0.0921 0.3573
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.0612 0.0612
Giardia lamblia Kinase, CMGC GSK 0.0052 0 0.5
Echinococcus multilocularis expressed protein 0.8322 1 1
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0814 0.0921 0.3573
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0814 0.0921 0.3573
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0814 0.0921 0.3573
Trichomonas vaginalis conserved hypothetical protein 0.0814 0.0921 1
Trichomonas vaginalis conserved hypothetical protein 0.0814 0.0921 1
Schistosoma mansoni axis inhibition protein axin 0.0814 0.0921 0.3573
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.0612 0.0612
Schistosoma mansoni serine/threonine protein kinase 0.0815 0.0922 0.3575
Echinococcus granulosus regulator of G protein signaling 7 0.0814 0.0921 0.0921
Brugia malayi PXA domain containing protein 0.0814 0.0921 0.3573
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.0033 0.0033
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.0033 1
Echinococcus multilocularis regulator of G protein signaling 7 0.0814 0.0921 0.0921
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.008 0.0033 0.0361
Echinococcus multilocularis Regulator of G protein signaling 20 0.0814 0.0921 0.0921
Echinococcus multilocularis axis inhibition protein axin 0.0814 0.0921 0.0921
Brugia malayi hypothetical protein 0.0814 0.0921 0.3573
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0052 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0815 0.0922 0.3575
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.0033 0.0033
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0815 0.0922 0.3575
Loa Loa (eye worm) hypothetical protein 0.0814 0.0921 0.3573
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.008 0.0033 1
Loa Loa (eye worm) hypothetical protein 0.0814 0.0921 0.3573
Echinococcus granulosus neuropeptide s receptor 0.0558 0.0612 0.0612

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 uM PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800] ChEMBL. No reference
Potency (functional) 1.2589 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (binding) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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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