Detailed information for compound 1478539

Basic information

Technical information
  • TDR Targets ID: 1478539
  • Name: 6-amino-3-ethyl-4-propan-2-yl-2,4-dihydropyra no[6,5-c]pyrazole-5-carbonitrile
  • MW: 232.282 | Formula: C12H16N4O
  • H donors: 2 H acceptors: 2 LogP: 2.42 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC1=C(N)Oc2c(C1C(C)C)c(CC)n[nH]2
  • InChi: 1S/C12H16N4O/c1-4-8-10-9(6(2)3)7(5-13)11(14)17-12(10)16-15-8/h6,9H,4,14H2,1-3H3,(H,15,16)
  • InChiKey: IEARBULSCUBXKT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-amino-3-ethyl-4-isopropyl-2,4-dihydropyrano[6,5-c]pyrazole-5-carbonitrile
  • 6-Amino-3-ethyl-4-isopropyl-2,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile
  • STOCK3S-12876
  • SMR000014020
  • BAS 06900958
  • MLS000034210

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans Mitochondrial aldehyde dehydrogenase 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
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor 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 mansoni 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
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans 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
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Candida albicans aldehyde dehydrogenase 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
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0581 0.0353
Brugia malayi intermediate filament protein 0.0033 0.0157 0.0484
Echinococcus multilocularis geminin 0.0205 0.1946 0.1818
Loa Loa (eye worm) hypothetical protein 0.0049 0.0324 0.0996
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0271 0.0115
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0164 0.0504
Schistosoma mansoni hypothetical protein 0.0033 0.0164 0.0022
Loa Loa (eye worm) hypothetical protein 0.0033 0.0164 0.0504
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0271 0.0367
Onchocerca volvulus 0.0043 0.0271 0.0946
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0581 0.137
Schistosoma mansoni glutaminase 0.033 0.3251 1
Echinococcus granulosus geminin 0.0205 0.1946 1
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.089 0.9067 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0271 0.0367
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0833
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0581 0.0431
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0271 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0581 0.137
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.089 0.9067 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.1357 0.4174
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0157 0.0484
Brugia malayi glutaminase DH11.1 0.033 0.3251 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0833
Loa Loa (eye worm) hypothetical protein 0.0033 0.0157 0.0484
Loa Loa (eye worm) beta-lactamase 0.0043 0.0271 0.0833
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0324 0.0996
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0581 0.0353
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0581 1
Onchocerca volvulus 0.0043 0.0271 0.0946
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0157 0.0484
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2707 0.2769
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.089 0.9067 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0581 0.0353
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0271 0.0833
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0324 0.0996
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0581 0.0353
Brugia malayi beta-lactamase 0.0043 0.0271 0.0833
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.089 0.9067 1
Onchocerca volvulus Huntingtin homolog 0.0148 0.1357 1
Loa Loa (eye worm) glutaminase 0.033 0.3251 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.1357 0.4174
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0271 0.5
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0157 0.0484
Schistosoma mansoni hypothetical protein 0.0205 0.1946 0.5783
Schistosoma mansoni hypothetical protein 0.0205 0.1946 0.5783
Brugia malayi beta-lactamase family protein 0.0043 0.0271 0.0833
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0833
Brugia malayi beta-lactamase family protein 0.0043 0.0271 0.0833
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0833
Trichomonas vaginalis glutaminase, putative 0.033 0.3251 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0271 0.0833
Brugia malayi hypothetical protein 0.0148 0.1357 0.4174
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.089 0.9067 0.5
Onchocerca volvulus 0.0043 0.0271 0.0946
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0581 0.2369
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0324 0.0996
Chlamydia trachomatis 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.089 0.9067 0.5
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.089 0.9067 1
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.089 0.9067 1
Onchocerca volvulus Huntingtin homolog 0.0148 0.1357 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0271 0.0634
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0271 0.5
Mycobacterium ulcerans glutaminase 0.033 0.3251 0.3388
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0581 0.0353
Loa Loa (eye worm) glutaminase 2 0.033 0.3251 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0833
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.089 0.9067 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0151 0.0465
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0833

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4147 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 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) 22.3872 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
Potency (functional) 29.0929 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (binding) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Saccharomyces cerevisiae 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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