Detailed information for compound 1483973

Basic information

Technical information
  • TDR Targets ID: 1483973
  • Name: 6-amino-3-tert-butyl-4-propan-2-yl-2,4-dihydr opyrano[6,5-c]pyrazole-5-carbonitrile
  • MW: 260.335 | Formula: C14H20N4O
  • H donors: 2 H acceptors: 2 LogP: 3.3 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)C
  • InChi: 1S/C14H20N4O/c1-7(2)9-8(6-15)12(16)19-13-10(9)11(17-18-13)14(3,4)5/h7,9H,16H2,1-5H3,(H,17,18)
  • InChiKey: PROKFSALDCVDPF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-amino-3-tert-butyl-4-isopropyl-2,4-dihydropyrano[6,5-c]pyrazole-5-carbonitrile
  • STOCK3S-27497
  • MLS000036790
  • SMR000041670

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0581 0.0431
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0271 0.0367
Onchocerca volvulus 0.0043 0.0271 0.0946
Trichomonas vaginalis glutaminase, putative 0.033 0.3251 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0581 0.0353
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0581 0.137
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0157 0.0484
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0581 0.2369
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0833
Mycobacterium ulcerans glutaminase 0.033 0.3251 0.3388
Mycobacterium leprae 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
Brugia malayi intermediate filament protein 0.0033 0.0157 0.0484
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0833
Onchocerca volvulus 0.0043 0.0271 0.0946
Loa Loa (eye worm) hypothetical protein 0.0033 0.0157 0.0484
Brugia malayi glutaminase DH11.1 0.033 0.3251 1
Schistosoma mansoni glutaminase 0.033 0.3251 1
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0164 0.0504
Onchocerca volvulus Huntingtin homolog 0.0148 0.1357 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0271 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0271 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.1946 0.5783
Loa Loa (eye worm) hypothetical protein 0.0033 0.0164 0.0504
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0324 0.0996
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0833
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
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0581 1
Brugia malayi beta-lactamase 0.0043 0.0271 0.0833
Loa Loa (eye worm) hypothetical protein 0.0148 0.1357 0.4174
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0271 0.0833
Loa Loa (eye worm) hypothetical protein 0.0049 0.0324 0.0996
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.089 0.9067 0.5
Loa Loa (eye worm) beta-lactamase 0.0043 0.0271 0.0833
Echinococcus multilocularis geminin 0.0205 0.1946 0.1818
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0271 0.0115
Schistosoma mansoni hypothetical protein 0.0205 0.1946 0.5783
Loa Loa (eye worm) glutaminase 2 0.033 0.3251 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0581 0.0353
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0833
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0833
Echinococcus granulosus geminin 0.0205 0.1946 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
Brugia malayi beta-lactamase family protein 0.0043 0.0271 0.0833
Loa Loa (eye worm) hypothetical protein 0.0043 0.0271 0.0833
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0581 0.137
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0271 0.0367
Mycobacterium tuberculosis 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
Chlamydia trachomatis 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.089 0.9067 0.5
Schistosoma mansoni hypothetical protein 0.0033 0.0164 0.0022
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2707 0.2769
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0581 0.0353
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0271 0.0634
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.089 0.9067 1
Loa Loa (eye worm) glutaminase 0.033 0.3251 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0157 0.0484
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0324 0.0996
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0271 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0324 0.0996
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.089 0.9067 0.5
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.089 0.9067 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0581 0.0353
Brugia malayi hypothetical protein 0.0148 0.1357 0.4174
Onchocerca volvulus 0.0043 0.0271 0.0946
Brugia malayi beta-lactamase family protein 0.0043 0.0271 0.0833
Loa Loa (eye worm) hypothetical protein 0.0032 0.0151 0.0465
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0581 0.0353

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10.3225 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) 20.7865 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

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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