Detailed information for compound 1236148

Basic information

Technical information
  • TDR Targets ID: 1236148
  • Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-8,9-dimethox y-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5 -amine
  • MW: 485.534 | Formula: C27H27N5O4
  • H donors: 1 H acceptors: 3 LogP: 5.26 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC)CCNc1nc2cc(OC)c(cc2c2n1nc(n2)c1ccccc1)OC
  • InChi: 1S/C27H27N5O4/c1-33-21-11-10-17(14-22(21)34-2)12-13-28-27-29-20-16-24(36-4)23(35-3)15-19(20)26-30-25(31-32(26)27)18-8-6-5-7-9-18/h5-11,14-16H,12-13H2,1-4H3,(H,28,29)
  • InChiKey: LNZGZPCZCLALFI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(3,4-dimethoxyphenyl)ethyl-(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)amine
  • C736-0522
  • NCGC00112847-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus subtilis (strain 168) ATP-dependent Clp protease proteolytic subunit Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Neospora caninum ATP-dependent Clp protease proteolytic subunit, related Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium yoelii ATP-dependent Clp protease, proteolytic subunit ClpP, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus peptidase Clp S14 family Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K06275 parvin, putative Get druggable targets OG5_127187 All targets in OG5_127187
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
Treponema pallidum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K01358 ATP-dependent Clp protease, protease subunit [EC3.4.21.92], putative Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Babesia bovis ATP-dependent Clp protease proteolytic subunit 1, putative Get druggable targets OG5_127187 All targets in OG5_127187
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Probable ClpP-like protease Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma mansoni peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Plasmodium yoelii Clp protease ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.6 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 180 aa 36.7 %
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 36.0 %
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 ATP-dependent Clp protease proteolytic subunit   197 aa 172 aa 57.0 %
Onchocerca volvulus Putative V-type proton ATPase subunit F ATP-dependent Clp protease proteolytic subunit   197 aa 194 aa 54.1 %
Chlamydia trachomatis hypothetical protein ATP-dependent Clp protease proteolytic subunit   197 aa 171 aa 22.8 %
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 35.5 %
Schistosoma mansoni neuropeptide receptor ATP-dependent Clp protease proteolytic subunit   197 aa 174 aa 20.1 %
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.1 %
Treponema pallidum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 186 aa 40.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans acyl-CoA synthetase 0.0022 0.0562 0.0695
Echinococcus multilocularis protein dispatched 1 0.0044 0.2539 0.2165
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0016 0.0078 0.0188
Brugia malayi Intermediate filament tail domain containing protein 0.0025 0.0825 0.0406
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0089 0.6592 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0094 0.7034 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.7034 1
Schistosoma mansoni patched 1 0.0038 0.2057 0.2622
Mycobacterium ulcerans acyl-CoA synthetase 0.0022 0.0562 0.0695
Schistosoma mansoni zinc finger protein 0.0024 0.0748 0.068
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.1066 0.0618
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0038 0.2057 0.2846
Loa Loa (eye worm) hypothetical protein 0.0047 0.2824 0.3948
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0094 0.7034 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.7034 1
Brugia malayi PHD-finger family protein 0.003 0.132 0.1172
Echinococcus multilocularis lamin dm0 0.0025 0.0825 0.0365
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0033 0.1538 0.2098
Loa Loa (eye worm) hypothetical protein 0.0022 0.0562 0.0695
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.7034 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0062 0.4145 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.2502 0.2126
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0094 0.7034 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.3222 0.4519
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0091 0.6714 0.9527
Echinococcus granulosus Niemann Pick C1 protein 0.0089 0.6592 0.6421
Loa Loa (eye worm) hypothetical protein 0.0025 0.0825 0.1073
Echinococcus granulosus expressed conserved protein 0.0084 0.611 0.5915
Echinococcus granulosus lamin 0.0025 0.0825 0.0365
Schistosoma mansoni hypothetical protein 0.0037 0.1934 0.2439
Schistosoma mansoni lamin 0.0025 0.0825 0.0794
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 0.2339 0.1955
Brugia malayi CHE-14 protein 0.0038 0.2057 0.2311
Trypanosoma cruzi ISWI complex protein 0.0018 0.0289 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.505 0.4802
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0042 0.2339 0.3251
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0033 0.1538 0.1508
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0543 0.0669
Loa Loa (eye worm) hypothetical protein 0.0024 0.0785 0.1016
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 0.2339 0.1955
Leishmania major 4-coumarate:coa ligase-like protein 0.0022 0.0562 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0094 0.7034 0.6885
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0022 0.0562 0.1355
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0094 0.7034 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0062 0.4145 1
Echinococcus multilocularis musashi 0.0025 0.0825 0.0365
Echinococcus multilocularis zinc finger protein 0.0024 0.0748 0.0284
Loa Loa (eye worm) hypothetical protein 0.0085 0.6232 0.8847
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.2057 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0089 0.6592 0.6421
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0094 0.7034 0.6885
Schistosoma mansoni bromodomain containing protein 0.0076 0.5434 0.7628
Loa Loa (eye worm) hypothetical protein 0.0094 0.7034 1
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0861 0.1126
Mycobacterium ulcerans hypothetical protein 0.0022 0.0562 0.0695
Loa Loa (eye worm) hypothetical protein 0.0089 0.6592 0.9364
Echinococcus granulosus sterol regulatory element binding protein 0.0038 0.2057 0.1659
Schistosoma mansoni peptidase Clp (S14 family) 0.0094 0.7034 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.7034 1
Echinococcus granulosus Protein patched homolog 1 0.0038 0.2057 0.1659
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.2339 0.3039
Onchocerca volvulus 0.0025 0.0825 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0042 0.2339 0.2746
Echinococcus granulosus intermediate filament protein 0.0025 0.0825 0.0365
Schistosoma mansoni hypothetical protein 0.0025 0.0861 0.0848
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.7034 1
Onchocerca volvulus 0.0025 0.0825 1
Trypanosoma brucei ISWI complex protein 0.0018 0.0289 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.2339 0.3039
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0022 0.0562 0.0695
Brugia malayi Bromodomain containing protein 0.0046 0.2755 0.339
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0477 0.0279
Echinococcus multilocularis peptidase Clp (S14 family) 0.0062 0.4145 0.3851
Leishmania major 4-coumarate:coa ligase-like protein 0.0022 0.0562 1
Echinococcus granulosus lamin dm0 0.0025 0.0825 0.0365
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0022 0.0562 0.0695
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0477 0.0279
Echinococcus multilocularis Niemann Pick C1 protein 0.0128 1 1
Echinococcus multilocularis protein patched 0.0038 0.2057 0.1659
Loa Loa (eye worm) hypothetical protein 0.0049 0.3017 0.4225
Brugia malayi Bromodomain containing protein 0.0091 0.669 0.9469
Loa Loa (eye worm) hypothetical protein 0.0038 0.2057 0.2846
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0022 0.0562 0.0695
Loa Loa (eye worm) hypothetical protein 0.0046 0.2763 0.386
Echinococcus granulosus peptidase Clp S14 family 0.0062 0.4145 0.3851
Loa Loa (eye worm) hypothetical protein 0.0022 0.0562 0.0695
Trypanosoma cruzi ISWI complex protein 0.0018 0.0289 0.5
Brugia malayi Niemann-Pick C1 protein precursor 0.0089 0.6592 0.9317
Mycobacterium ulcerans acyl-CoA synthetase 0.0022 0.0562 0.0695
Loa Loa (eye worm) intermediate filament protein 0.0025 0.0825 0.1073
Loa Loa (eye worm) hypothetical protein 0.0021 0.0477 0.0574
Brugia malayi intermediate filament protein 0.0025 0.0825 0.0406
Schistosoma mansoni hypothetical protein 0.0037 0.1934 0.2439
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.505 0.4802
Brugia malayi Probable ClpP-like protease 0.0094 0.7034 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0562 0.0695
Echinococcus granulosus zinc finger protein 0.0024 0.0748 0.0284
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.2339 0.3039
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0477 0.0279
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.1066 0.1152
Echinococcus multilocularis sterol regulatory element binding protein 0.0038 0.2057 0.1659
Schistosoma mansoni hypothetical protein 0.0037 0.1934 0.2439
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0025 0.0825 0.1073
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0033 0.1538 0.2098
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 0.2339 0.1955
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.1066 0.0618
Schistosoma mansoni intermediate filament proteins 0.0025 0.0825 0.0794
Echinococcus multilocularis lamin 0.0025 0.0825 0.0365
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0022 0.0562 0.1355
Echinococcus multilocularis expressed conserved protein 0.0084 0.611 0.5915
Schistosoma mansoni hypothetical protein 0.0037 0.1934 0.2439
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.2502 0.2126
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0022 0.0562 0.0695
Leishmania major 4-coumarate:coa ligase-like protein 0.0022 0.0562 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0477 0.0279
Schistosoma mansoni lamin 0.0025 0.0825 0.0794
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0062 0.4145 0.5537
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.7034 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 0.2339 0.1955
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0094 0.7034 1

Activities

Activity type Activity value Assay description Source 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) 14.1254 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 141.2538 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.