Detailed information for compound 1442200

Basic information

Technical information
  • TDR Targets ID: 1442200
  • Name: 2-(3,5-dimethyl-4-propylpyrazol-1-yl)-3-nitro pyridine
  • MW: 260.292 | Formula: C13H16N4O2
  • H donors: 0 H acceptors: 4 LogP: 3.12 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1c(C)nn(c1C)c1ncccc1[N+](=O)[O-]
  • InChi: 1S/C13H16N4O2/c1-4-6-11-9(2)15-16(10(11)3)13-12(17(18)19)7-5-8-14-13/h5,7-8H,4,6H2,1-3H3
  • InChiKey: LSMZUMQAGVVVMH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(3,5-dimethyl-4-propyl-pyrazol-1-yl)-3-nitro-pyridine
  • 2-(3,5-dimethyl-4-propyl-1-pyrazolyl)-3-nitropyridine
  • ZINC04051048
  • 1W-0965
  • 2-(3,5-dimethyl-4-propyl-1H-pyrazol-1-yl)-3-nitropyridine
  • MLS000720598
  • SMR000336347

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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 muscleblind protein 1 0.018 0.2294 0.2294
Loa Loa (eye worm) hypothetical protein 0.0328 0.4352 0.445
Schistosoma mansoni nephrin 0.0023 0.01 0.01
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0432 0.0432
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0842 0.0842
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.0732 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0432 0.0432
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0019 0.0033 0.0033
Schistosoma mansoni vesicular amine transporter 0.0034 0.0254 0.0254
Echinococcus multilocularis Immunoglobulin 0.0019 0.0033 0.0033
Loa Loa (eye worm) voltage-gated potassium channel 0.0716 0.9779 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0492 0.0492
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0019 0.0033 0.0033
Loa Loa (eye worm) potassium voltage-gated channel subfamily Q member 5 0.0328 0.4352 0.445
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0264 0.0264
Echinococcus granulosus calcium activated potassium channel variant 0.0047 0.0424 0.0424
Brugia malayi TAR-binding protein 0.0076 0.0842 0.0842
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0019 0.0033 0.0033
Echinococcus granulosus twitchin 0.0023 0.01 0.01
Echinococcus granulosus muscleblind protein 0.018 0.2294 0.2294
Echinococcus multilocularis roundabout 2 0.003 0.0185 0.0185
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0276 0.0276
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0276 0.0276
Echinococcus granulosus defective proboscis extension response 0.0019 0.0033 0.0033
Onchocerca volvulus Tyrosine kinase homolog 0.0283 0.3734 0.9895
Echinococcus multilocularis calcium activated potassium channel 0.0062 0.0645 0.0645
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0432 0.0432
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0276 0.0276
Loa Loa (eye worm) hypothetical protein 0.0033 0.0238 0.0243
Plasmodium vivax SET domain protein, putative 0.0036 0.0276 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0432 0.0432
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0276 0.0276
Schistosoma mansoni calcium-activated potassium channel 0.0047 0.0424 0.0424
Onchocerca volvulus 0.0277 0.3644 0.9637
Loa Loa (eye worm) hypothetical protein 0.0019 0.0033 0.0034
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0258 0.0258
Brugia malayi RNA binding protein 0.0076 0.0842 0.0842
Loa Loa (eye worm) MaxiK calcium-activated potassium channel 0.0033 0.0238 0.0243
Loa Loa (eye worm) hypothetical protein 0.0019 0.0033 0.0034
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0432 0.0432
Loa Loa (eye worm) hypothetical protein 0.0019 0.0033 0.0034
Loa Loa (eye worm) hypothetical protein 0.003 0.0185 0.0189
Echinococcus granulosus calcium activated potassium channel 0.0062 0.0645 0.0645
Echinococcus granulosus tar DNA binding protein 0.0076 0.0842 0.0842
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0432 0.0432
Brugia malayi hypothetical protein 0.0019 0.0033 0.0033
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0492 0.0503
Echinococcus granulosus potassium large conductance calcium activated 0.0062 0.0645 0.0645
Onchocerca volvulus 0.0286 0.3771 1
Schistosoma mansoni cell adhesion molecule 0.0025 0.0119 0.0119
Echinococcus multilocularis muscleblind protein 0.018 0.2294 0.2294
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0328 0.4352 0.4352
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.3286 0.336
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0276 0.5
Brugia malayi Large-conductance calcium-activated potassium channel Slo-1 (KCNMA) alpha subunit. C. elegans slo-1 ortholog 0.0033 0.0238 0.0238
Loa Loa (eye worm) hypothetical protein 0.003 0.0185 0.0189
Echinococcus multilocularis calcium activated potassium channel variant 0.0047 0.0424 0.0424
Brugia malayi Pre-SET motif family protein 0.0036 0.0276 0.0276
Loa Loa (eye worm) hypothetical protein 0.0051 0.0492 0.0503
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0842 0.0842
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0842 0.0842
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0276 0.0276
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0432 0.0432
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0842 0.0842
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0492 0.0492
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0732 1 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.0842 0.0861
Brugia malayi Immunoglobulin I-set domain containing protein 0.0019 0.0033 0.0033
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0842 0.0842
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0025 0.0119 0.0119
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0303 0.4014 0.4105
Brugia malayi Fibronectin type III domain containing protein 0.0019 0.0033 0.0033
Echinococcus granulosus potassium voltage gated channel subfamily KQT 0.0328 0.4352 0.4352
Brugia malayi Muscleblind-like protein 0.018 0.2294 0.2294
Loa Loa (eye worm) hypothetical protein 0.0036 0.0276 0.0283
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0842 0.0842
Schistosoma mansoni calcium-activated potassium channel 0.0062 0.0645 0.0645
Loa Loa (eye worm) hypothetical protein 0.0019 0.0033 0.0034
Trichomonas vaginalis set domain proteins, putative 0.0286 0.3771 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0276 0.0276
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0842 0.0861
Loa Loa (eye worm) hypothetical protein 0.018 0.2294 0.2346
Loa Loa (eye worm) hypothetical protein 0.0035 0.0264 0.027
Loa Loa (eye worm) hypothetical protein 0.0025 0.0119 0.0121
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0276 0.0276
Echinococcus granulosus roundabout 2 0.003 0.0185 0.0185
Brugia malayi Pre-SET motif family protein 0.0251 0.3286 0.3286
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0842 0.0861
Echinococcus granulosus neuroglian 0.0023 0.01 0.01
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0842 0.0842
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0432 0.0442
Loa Loa (eye worm) hypothetical protein 0.018 0.2294 0.2346
Loa Loa (eye worm) hypothetical protein 0.0328 0.4352 0.445
Brugia malayi Immunoglobulin I-set domain containing protein 0.0303 0.4014 0.4014
Echinococcus multilocularis neuroglian 0.0023 0.01 0.01
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.0732 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0033 0.0034
Schistosoma mansoni hypothetical protein 0.0035 0.0264 0.0264
Loa Loa (eye worm) large conductance calcium-activated potassium channel alpha subunit ai 0.0047 0.0424 0.0434
Echinococcus granulosus Immunoglobulin 0.0019 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.0019 0.0033 0.0034
Echinococcus multilocularis potassium large conductance calcium activated 0.0062 0.0645 0.0645
Echinococcus multilocularis Immunoglobulin 0.0019 0.0033 0.0033
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0432 0.0432

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.5849 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 4.1475 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) 11.2202 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) 100 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
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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