Detailed information for compound 520435

Basic information

Technical information
  • TDR Targets ID: 520435
  • Name: 5-(4-methylphenyl)-3-(4-phenylphenyl)-4,5-dih ydro-1H-pyrazole
  • MW: 312.408 | Formula: C22H20N2
  • H donors: 1 H acceptors: 0 LogP: 5.32 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)C1NN=C(C1)c1ccc(cc1)c1ccccc1
  • InChi: 1S/C22H20N2/c1-16-7-9-19(10-8-16)21-15-22(24-23-21)20-13-11-18(12-14-20)17-5-3-2-4-6-17/h2-14,21,23H,15H2,1H3
  • InChiKey: PMLZZDFKZFUXGL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(4-phenylphenyl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazole
  • 3-(4-phenylphenyl)-5-(p-tolyl)-2-pyrazoline

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 granulosus Jumonji AT rich interactive domain 1B 0.011 0.1064 0.1762
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.0283 0.0447
Loa Loa (eye worm) MBCTL1 0.0092 0.0844 0.16
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0439 0.5187 1
Mycobacterium tuberculosis Probable oxidoreductase 0.012 0.119 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0108 0.1039 0.8342
Echinococcus granulosus histone acetyltransferase MYST2 0.0092 0.0844 0.1392
Loa Loa (eye worm) hypothetical protein 0.0439 0.5187 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0108 0.1039 0.8342
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.0283 0.0514
Mycobacterium tuberculosis Probable reductase 0.0108 0.1039 0.8342
Leishmania major trypanothione reductase 0.0047 0.0283 0.5
Schistosoma mansoni sex comb on midleg homolog 0.0255 0.2886 0.2874
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0314 0.3626 0.6074
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.1183 0.2255
Echinococcus granulosus polycomb protein SCMH1 0.0255 0.2886 0.483
Plasmodium vivax glutathione reductase, putative 0.0047 0.0283 1
Brugia malayi mbt repeat family protein 0.0439 0.5187 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.037 0.4318 0.4308
Trypanosoma brucei trypanothione reductase 0.0047 0.0283 0.5
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0501 0.5958 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0108 0.1039 0.8342
Plasmodium falciparum glutathione reductase 0.0047 0.0283 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0089 0.0811 0.0795
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.012 0.119 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.037 0.4318 0.7239
Plasmodium falciparum thioredoxin reductase 0.0047 0.0283 1
Echinococcus multilocularis polycomb protein SCMH1 0.0255 0.2886 0.483
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.0283 0.5
Schistosoma mansoni hypothetical protein 0.0314 0.3626 0.3615
Brugia malayi MH2 domain containing protein 0.0119 0.1183 0.2255
Echinococcus multilocularis chromobox protein 2 0.0189 0.2061 0.3441
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0092 0.0844 0.1392
Schistosoma mansoni chromobox protein 0.0189 0.2061 0.2047
Echinococcus multilocularis lysine specific demethylase 5A 0.0075 0.0624 0.1022
Loa Loa (eye worm) hypothetical protein 0.0092 0.0844 0.16
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0501 0.5958 1
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.0283 1
Brugia malayi jmjC domain containing protein 0.0132 0.1339 0.2556
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0092 0.0844 0.16
Loa Loa (eye worm) jmjC domain-containing protein 0.0132 0.1339 0.2556
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.1183 0.2255
Echinococcus multilocularis histone acetyltransferase MYST2 0.0092 0.0844 0.1392
Echinococcus multilocularis histone acetyltransferase myst3 0.0039 0.0182 0.0277
Brugia malayi glutathione reductase 0.0047 0.0283 0.0514
Schistosoma mansoni phd finger protein 0.0039 0.0182 0.0165
Schistosoma mansoni jumonji/arid domain-containing protein 0.0089 0.0811 0.0795
Echinococcus granulosus chromobox protein 2 0.0189 0.2061 0.3441
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0314 0.3626 0.6074
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.012 0.119 1
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0031 0.0081 0.2879
Echinococcus granulosus lysine specific demethylase 5A 0.0089 0.0811 0.1336
Echinococcus granulosus histone acetyltransferase myst3 0.0039 0.0182 0.0277
Brugia malayi mbt repeat family protein 0.0266 0.3016 0.58
Toxoplasma gondii thioredoxin reductase 0.0047 0.0283 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0092 0.0844 0.1392
Toxoplasma gondii PLU-1 family protein 0.0042 0.0221 0.7795
Loa Loa (eye worm) glutathione reductase 0.0047 0.0283 0.0514
Echinococcus granulosus SAM and MBT domain containing protein 0.037 0.4318 0.7239
Loa Loa (eye worm) mbt repeat family protein 0.0266 0.3016 0.58
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.0283 0.0447
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0108 0.1039 0.8342
Mycobacterium tuberculosis Probable dehydrogenase 0.0108 0.1039 0.8342
Schistosoma mansoni sex comb on midleg homolog 0.0255 0.2886 0.2874
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.012 0.119 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0092 0.0844 0.0828
Brugia malayi Thioredoxin reductase 0.0047 0.0283 0.0514
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.011 0.1064 0.1762

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) 0 Hepatotoxicity in rat assessed as hepatocyte necrosis ChEMBL. 18182288
Activity (functional) = 72.9 % Analgesic activity in mouse at 41 umol/kg, po by tail immersion method relative to flurbiprophen ChEMBL. 18182288
Activity (functional) = 72.9 % Analgesic activity in mouse at 41 umol/kg, po by tail immersion method relative to flurbiprophen ChEMBL. 18182288
Activity (functional) = 73.69 % Antiinflammatory activity against carrageenan-induced hind paw edema in rat at 41 umol/kg, po after 3 hrs relative to flurbiprophen ChEMBL. 18182288
Activity (functional) = 82.45 % Antiinflammatory activity against carrageenan-induced hind paw edema in rat at 41 umol/kg, po after 4 hrs relative to flurbiprophen ChEMBL. 18182288
Activity (functional) = 5.04 nmol Inhibition of lipid peroxidation in mouse gastric mucosa tissue assessed as malondialdehyde level per 100 mg tissue relative to flurbiprophen ChEMBL. 18182288
UI (ADMET) = 0.5 Ulcerogenic effect in mouse at 123 umol/kg, po relative to flurbiprophen ChEMBL. 18182288

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

1 literature reference was collected for this gene.

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