Detailed information for compound 895390

Basic information

Technical information
  • TDR Targets ID: 895390
  • Name: 2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d ]pyrimidin-5-yl]acetonitrile
  • MW: 279.297 | Formula: C15H13N5O
  • H donors: 0 H acceptors: 3 LogP: 1.71 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCn1cnc2c(c1=O)cnn2c1ccc(c(c1)C)C
  • InChi: 1S/C15H13N5O/c1-10-3-4-12(7-11(10)2)20-14-13(8-18-20)15(21)19(6-5-16)9-17-14/h3-4,7-9H,6H2,1-2H3
  • InChiKey: KMDFHBCGVIZENW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[1-(3,4-dimethylphenyl)-4-oxo-pyrazolo[5,4-d]pyrimidin-5-yl]acetonitrile
  • 2-[1-(3,4-dimethylphenyl)-4-oxo-5-pyrazolo[5,4-d]pyrimidinyl]acetonitrile
  • 2-[1-(3,4-dimethylphenyl)-4-keto-pyrazolo[5,4-d]pyrimidin-5-yl]acetonitrile
  • 2-[1-(3,4-dimethylphenyl)-4-oxo-pyrazolo[5,4-d]pyrimidin-5-yl]ethanenitrile
  • MLS000093795
  • SMR000029406
  • [1-(3,4-dimethylphenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Toxoplasma gondii aldehyde dehydrogenase 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
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 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
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor 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
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
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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
Echinococcus multilocularis 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
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans 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
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 0.7424 0.9999
Loa Loa (eye worm) hypothetical protein 0.0049 0.3818 0.4014
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0535 0.0679
Entamoeba histolytica hypothetical protein 0.0043 0.2959 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7424 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.7424 0.5
Brugia malayi jmjC domain containing protein 0.0071 0.708 0.6769
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.7424 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.708 0.9537
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.708 0.9537
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.2959 0.3986
Brugia malayi jmjC domain containing protein 0.0073 0.7424 0.715
Echinococcus granulosus lysine specific demethylase 5A 0.0073 0.7424 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0535 0.0721
Entamoeba histolytica hypothetical protein 0.0043 0.2959 0.5
Schistosoma mansoni jumonji domain containing protein 0.0071 0.708 0.8978
Schistosoma mansoni jumonji/arid domain-containing protein 0.0073 0.7424 0.9415
Loa Loa (eye worm) hypothetical protein 0.0052 0.4163 0.4395
Brugia malayi Bromodomain containing protein 0.0046 0.3378 0.2673
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.724 0.9751
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.7424 0.9414
Schistosoma mansoni bromodomain containing protein 0.0076 0.7886 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7424 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0073 0.7424 0.9415
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.2959 0.3986
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.2951 0.3975
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.2951 0.3975
Entamoeba histolytica hypothetical protein 0.0043 0.2959 0.5
Brugia malayi hypothetical protein 0.0043 0.2959 0.2209
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.7424 0.9414
Schistosoma mansoni hypothetical protein 0.0025 0.0191 0.0242
Loa Loa (eye worm) hypothetical protein 0.0046 0.3391 0.3541
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.7424 0.8004
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0535 0.0721
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.724 0.9752
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.7424 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.2959 0.3753
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7424 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.9228 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.7424 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.2959 0.3753
Entamoeba histolytica hypothetical protein 0.0043 0.2959 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.708 0.9536

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0738 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 (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 8.2753 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) = 15.8489 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) 16.3601 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 30.1313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] 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

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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