Detailed information for compound 1651021

Basic information

Technical information
  • TDR Targets ID: 1651021
  • Name: 5-tert-butyl-N-[(3,5-dimethyl-1-phenylpyrazol -4-yl)methylideneamino]-1H-pyrazole-3-carboxa mide
  • MW: 364.444 | Formula: C20H24N6O
  • H donors: 2 H acceptors: 3 LogP: 3.94 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1n[nH]c(c1)C(C)(C)C)N/N=C/c1c(C)nn(c1C)c1ccccc1
  • InChi: 1S/C20H24N6O/c1-13-16(14(2)26(25-13)15-9-7-6-8-10-15)12-21-24-19(27)17-11-18(23-22-17)20(3,4)5/h6-12H,1-5H3,(H,22,23)(H,24,27)/b21-12+
  • InChiKey: CHIMNRBAUJEYCD-CIAFOILYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-tert-butyl-N-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methyleneamino]-1H-pyrazole-3-carboxamide
  • 5-tert-butyl-N-[(3,5-dimethyl-1-phenyl-4-pyrazolyl)methyleneamino]-1H-pyrazole-3-carboxamide
  • 5-tert-butyl-N-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide
  • 3-tert-butyl-N'-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-1H-pyrazole-5-carbohydrazide
  • MLS000577765
  • SMR000187148
  • STOCK3S-40738
  • ZINC05033856
  • CBMicro_033444

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative 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
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii 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
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
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
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative 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
Candida albicans aldehyde dehydrogenase 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Leishmania infantum 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
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative 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
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans 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
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0744 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.3329 0.3329
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0408 0.4821 0.4821
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0408 0.4821 0.4821
Onchocerca volvulus 0.0058 0.0561 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0744 0.0744
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0744 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.3329 0.3329
Schistosoma mansoni serine/threonine protein kinase 0.0415 0.4902 0.4902
Schistosoma mansoni hypothetical protein 0.0058 0.0561 0.0561
Loa Loa (eye worm) hypothetical protein 0.0408 0.4821 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0744 0.0744
Brugia malayi Protein kinase domain containing protein 0.0408 0.4821 1
Loa Loa (eye worm) TKL/MLK/LZK protein kinase 0.0408 0.4821 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0744 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0744 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0561 0.1163
Loa Loa (eye worm) hypothetical protein 0.0408 0.4821 1
Schistosoma mansoni survival motor neuron protein 0.0058 0.0561 0.0561
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0744 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0744 0.0744
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0744 0.0744
Loa Loa (eye worm) hypothetical protein 0.0286 0.3329 0.6905
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Brugia malayi hypothetical protein 0.0286 0.3329 0.6905
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0744 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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 (binding) = 10 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 11.6891 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 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) 20.5962 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] 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 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) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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