Detailed information for compound 1435512

Basic information

Technical information
  • TDR Targets ID: 1435512
  • Name: 7-(2-methyl-2,3-dihydroindol-1-yl)-3-(phenylm ethyl)triazolo[4,5-e]pyrimidine
  • MW: 342.397 | Formula: C20H18N6
  • H donors: 0 H acceptors: 4 LogP: 3.8 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1Cc2c(N1c1ncnc3c1nnn3Cc1ccccc1)cccc2
  • InChi: 1S/C20H18N6/c1-14-11-16-9-5-6-10-17(16)26(14)20-18-19(21-13-22-20)25(24-23-18)12-15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3
  • InChiKey: CCUGFXABKVOWQL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 7-(2-methylindolin-1-yl)-3-(phenylmethyl)triazolo[4,5-e]pyrimidine
  • 7-(2-methyl-1-indolinyl)-3-(phenylmethyl)triazolo[4,5-e]pyrimidine
  • 3-(benzyl)-7-(2-methylindolin-1-yl)triazolo[4,5-e]pyrimidine
  • 7-(2-methyl-2,3-dihydroindol-1-yl)-3-(phenylmethyl)-[1,2,3]triazolo[4,5-e]pyrimidine
  • 3-Benzyl-7-(2-methyl-2,3-dihydro-indol-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
  • MLS000034126
  • SMR000007982
  • ASN 07369370

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 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
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma mansoni bromodomain containing 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_131570 All targets in OG5_131570
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein 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
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum Conserved 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
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus geminin 0.0205 0.2228 0.2228
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0295 0.3419
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.4238 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.207 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.025 0.2714
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.0563 0.0563
Loa Loa (eye worm) hypothetical protein 0.0085 0.0731 0.6917
Mycobacterium ulcerans hypothetical protein 0.0192 0.207 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0203 0.0203
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0203 0.0203
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.667 0.667
Echinococcus granulosus neuropeptide s receptor 0.0558 0.667 0.667
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.4238 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.025 0.1455
Schistosoma mansoni hypothetical protein 0.0717 0.8657 1
Schistosoma mansoni chromobox protein 0.0084 0.0715 0.0826
Echinococcus granulosus chromobox protein 1 0.0084 0.0715 0.0715
Echinococcus multilocularis kinesin family 1 0.0824 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.025 0.2714
Brugia malayi Bromodomain containing protein 0.0046 0.0239 0.2102
Schistosoma mansoni kinesin eg-5 0.0107 0.1002 0.1157
Loa Loa (eye worm) kinesin-like protein KLP2 0.0107 0.1002 1
Toxoplasma gondii kinesin motor domain-containing protein 0.0107 0.1002 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.0528 0.061
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.0563 0.0563
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0715 1
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.667 0.667
Giardia lamblia Kinesin-5 0.0107 0.1002 0.5
Echinococcus granulosus chromobox protein 1 0.0084 0.0715 0.0715
Loa Loa (eye worm) hypothetical protein 0.0049 0.0276 0.1745
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.667 0.667
Echinococcus multilocularis chromobox protein 1 0.0084 0.0715 0.0715
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.0528 0.5096
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.0528 0.0528
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1826 0.3871
Brugia malayi Heterochromatin protein 1 0.0084 0.0715 0.7028
Brugia malayi Kinesin motor domain containing protein 0.0107 0.1002 1
Schistosoma mansoni hypothetical protein 0.0205 0.2228 0.2573
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.0469 0.3947
Brugia malayi Bromodomain containing protein 0.0091 0.0795 0.7865
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.4238 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.0528 0.0528
Brugia malayi chromobox protein homolog 3 0.0047 0.025 0.2221
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.1826 0.3871
Schistosoma mansoni bromodomain containing protein 0.0076 0.0618 0.0714
Entamoeba histolytica kinesin, putative 0.0107 0.1002 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.0305 0.2075
Echinococcus multilocularis chromobox protein 1 0.0084 0.0715 0.0715
Schistosoma mansoni hypothetical protein 0.0205 0.2228 0.2573
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0715 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.025 0.7399
Schistosoma mansoni chromobox protein 0.0084 0.0715 0.0826
Loa Loa (eye worm) hypothetical protein 0.0046 0.024 0.1337
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0443 0.0358
Plasmodium vivax kinesin-5 0.0107 0.1002 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.4238 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1826 0.3498
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0295 1
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.0715 0.6736
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0295 0.3419
Echinococcus multilocularis geminin 0.0205 0.2228 0.2228
Plasmodium falciparum kinesin-5 0.0107 0.1002 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.1735 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 15.8489 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
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] 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) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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