Detailed information for compound 1452794

Basic information

Technical information
  • TDR Targets ID: 1452794
  • Name: 6-amino-3,4-di(propan-2-yl)-2,4-dihydropyrano [6,5-c]pyrazole-5-carbonitrile
  • MW: 246.308 | Formula: C13H18N4O
  • H donors: 2 H acceptors: 2 LogP: 2.75 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC1=C(N)Oc2c(C1C(C)C)c(n[nH]2)C(C)C
  • InChi: 1S/C13H18N4O/c1-6(2)9-8(5-14)12(15)18-13-10(9)11(7(3)4)16-17-13/h6-7,9H,15H2,1-4H3,(H,16,17)
  • InChiKey: UEJXYZXVSLFFPU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-amino-3,4-diisopropyl-2,4-dihydropyrano[6,5-c]pyrazole-5-carbonitrile
  • 6-Amino-3,4-diisopropyl-2,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile
  • STOCK3S-26190
  • SMR000014021
  • BAS 06900960
  • MLS000033488

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative 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
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
Schistosoma mansoni lamin 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
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing 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 granulosus cytoplasmic 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
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
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 multilocularis musashi 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
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
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) glutaminase 0.033 0.3251 1
Onchocerca volvulus Huntingtin homolog 0.0148 0.1357 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0157 0.0484
Loa Loa (eye worm) hypothetical protein 0.0148 0.1357 0.4174
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0271 0.5
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
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0271 0.0833
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0581 0.0353
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0324 0.0996
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0581 0.0353
Mycobacterium ulcerans glutaminase 0.033 0.3251 0.3388
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0833
Loa Loa (eye worm) glutaminase 2 0.033 0.3251 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0151 0.0465
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
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
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 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
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
Brugia malayi hypothetical protein 0.0148 0.1357 0.4174
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0581 0.2369
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0833
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0271 0.0833
Trichomonas vaginalis glutaminase, putative 0.033 0.3251 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0833
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.089 0.9067 1
Echinococcus granulosus geminin 0.0205 0.1946 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0271 0.0367
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0271 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0581 0.0431
Loa Loa (eye worm) hypothetical protein 0.0033 0.0164 0.0504
Schistosoma mansoni hypothetical protein 0.0033 0.0164 0.0022
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0581 0.137
Schistosoma mansoni glutaminase 0.033 0.3251 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0271 0.0367
Onchocerca volvulus 0.0043 0.0271 0.0946
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
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
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0581 0.0353
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
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0581 0.0353
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
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0157 0.0484
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0581 1
Onchocerca volvulus 0.0043 0.0271 0.0946
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
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 0.0033 0.0157 0.0484
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0833
Brugia malayi glutaminase DH11.1 0.033 0.3251 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3548 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 6.5104 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 7.3753 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 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) 89.1251 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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