Detailed information for compound 1286575

Basic information

Technical information
  • TDR Targets ID: 1286575
  • Name: N-phenyl-1-pyridin-3-yl-3,4-dihydro-1H-pyrrol o[2,1-c]pyrazine-2-carbothioamide
  • MW: 334.438 | Formula: C19H18N4S
  • H donors: 1 H acceptors: 1 LogP: 2.31 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(N1CCn2c(C1c1cccnc1)ccc2)Nc1ccccc1
  • InChi: 1S/C19H18N4S/c24-19(21-16-7-2-1-3-8-16)23-13-12-22-11-5-9-17(22)18(23)15-6-4-10-20-14-15/h1-11,14,18H,12-13H2,(H,21,24)
  • InChiKey: UTLHIXCQLFBOHL-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-phenyl-1-(3-pyridyl)-3,4-dihydro-1H-pyrrolo[2,1-c]pyrazine-2-carbothioamide
  • SMR000236072
  • Oprea1_408614
  • MLS000723145

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

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
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0927 0.1047
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.2672 0.2879
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0016 0.0485 0.0485
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.0485 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.8161 0.8975
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0022 0.0927 0.3266
Toxoplasma gondii NADPH-glutathione reductase 0.0016 0.0485 0.1814
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0022 0.0927 0.1047
Brugia malayi hypothetical protein 0.0012 0.0171 0.0112
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0927 0.1047
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.7813 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0927 0.1047
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0022 0.0927 0.094
Schistosoma mansoni blooms syndrome DNA helicase 0.0035 0.1859 0.1859
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0022 0.0927 0.3266
Echinococcus multilocularis ecdysone induced protein 78C 0.0022 0.0927 0.3266
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0024 0.104 0.2537
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0022 0.0927 0.0927
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0016 0.0485 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0927 0.094
Plasmodium falciparum glutathione reductase 0.0046 0.2672 1
Echinococcus granulosus ecdysone induced protein 78C 0.0022 0.0927 0.3266
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0022 0.0927 0.0927
Loa Loa (eye worm) hypothetical protein 0.0018 0.065 0.0632
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0018 0.065 0.2197
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0016 0.0485 0.1814
Toxoplasma gondii thioredoxin reductase 0.0046 0.2672 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0022 0.0927 0.094
Brugia malayi Steroid receptor seven-up type 2 0.0022 0.0927 0.1047
Loa Loa (eye worm) RecQ helicase 0.0044 0.2535 0.2726
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0927 0.3266
Echinococcus multilocularis FTZ F1 alpha 0.0022 0.0927 0.3266
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.0485 0.05
Brugia malayi nuclear receptor NHR-88 0.0022 0.0927 0.1047
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.7813 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0022 0.0927 0.1047
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0016 0.0485 0.156
Brugia malayi Thioredoxin reductase 0.0046 0.2672 0.3207
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.7813 1
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0018 0.065 0.2197
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0927 0.1047
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0485 0.5
Echinococcus granulosus bloom syndrome protein 0.0044 0.2535 0.947
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0018 0.065 0.0755
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.8161 0.8975
Loa Loa (eye worm) steroid hormone receptor 0.0022 0.0927 0.094
Mycobacterium tuberculosis Probable reductase 0.0105 0.696 0.8837
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0022 0.0927 0.1047
Loa Loa (eye worm) hypothetical protein 0.0012 0.0171 0.0101
Loa Loa (eye worm) hypothetical protein 0.0134 0.9084 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0022 0.0927 0.1047
Schistosoma mansoni retinoic acid receptor RXR 0.0022 0.0927 0.0927
Onchocerca volvulus Bile acid receptor homolog 0.0022 0.0927 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0022 0.0927 0.094
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0105 0.696 0.8837
Schistosoma mansoni coup transcription factor 0.0022 0.0927 0.0927
Schistosoma mansoni nuclear hormone receptor 0.001 0.008 0.008
Brugia malayi nuclear hormone receptor 0.0022 0.0927 0.1047
Schistosoma mansoni nuclear receptor nhr-48 0.001 0.008 0.008
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0012 0.0171 0.0171
Loa Loa (eye worm) hypothetical protein 0.0022 0.0927 0.094
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0927 0.3266
Brugia malayi MH2 domain containing protein 0.0122 0.8161 1
Treponema pallidum NADH oxidase 0.0016 0.0485 1
Brugia malayi hypothetical protein 0.0012 0.0171 0.0112
Schistosoma mansoni DNA helicase recq5 0.0018 0.065 0.065
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0022 0.0927 0.3266
Loa Loa (eye worm) hypothetical protein 0.0022 0.0927 0.094
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0016 0.0485 0.156
Leishmania major trypanothione reductase 0.0046 0.2672 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0927 0.1047
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0022 0.0927 0.3266
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0022 0.0927 0.3266
Schistosoma mansoni thyroid hormone receptor 0.0022 0.0927 0.0927
Loa Loa (eye worm) hypothetical protein 0.0022 0.0927 0.094
Loa Loa (eye worm) hypothetical protein 0.0012 0.0171 0.0101
Schistosoma mansoni nuclear receptor 0.001 0.008 0.008
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0022 0.0927 0.1047
Schistosoma mansoni steroid hormone receptor ad4bp 0.0022 0.0927 0.0927
Onchocerca volvulus 0.0022 0.0927 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0018 0.065 0.0705
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0012 0.0177 0.0119
Schistosoma mansoni RAR-like nuclear receptor 0.0022 0.0927 0.0927
Brugia malayi Bloom's syndrome protein homolog 0.0044 0.2535 0.3037
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.2672 0.2985
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0171 0.0112
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0105 0.696 0.8837
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.2672 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.2672 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0171 0.0101
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0171 0.0112
Trichomonas vaginalis DNA helicase recq, putative 0.0024 0.104 0.2707
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0016 0.0485 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0927 0.094
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0022 0.0927 0.0927
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.7813 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0022 0.0927 0.1047
Schistosoma mansoni DNA helicase recq1 0.0018 0.065 0.065
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0022 0.0927 0.094
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0927 0.3266
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0022 0.0927 0.094
Schistosoma mansoni zinc finger protein 0.001 0.008 0.008
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0171 0.0171
Brugia malayi ecdysteroid receptor 0.0022 0.0927 0.1047
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0022 0.0927 0.1047
Giardia lamblia Sgs1 DNA helicase, putative 0.0018 0.065 1
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0018 0.065 0.2197
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0024 0.104 0.2537
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0022 0.0927 0.1047
Loa Loa (eye worm) hypothetical protein 0.0022 0.0927 0.094
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0927 0.1047
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0022 0.0927 0.094
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0018 0.065 0.2431
Echinococcus multilocularis bloom syndrome protein 0.0044 0.2535 0.947
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0927 0.3266
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.003 0.1469 0.5499
Schistosoma mansoni nuclear hormone receptor 0.001 0.008 0.008
Plasmodium falciparum thioredoxin reductase 0.0046 0.2672 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0485 0.5
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0012 0.0177 0.0119
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0927 0.1047
Loa Loa (eye worm) hypothetical protein 0.0012 0.0171 0.0101
Onchocerca volvulus Protein ultraspiracle homolog 0.0022 0.0927 1
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.003 0.1495 0.462
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0022 0.0927 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0012 0.0171 0.035
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0024 0.104 0.2537
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0012 0.0171 0.035
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0022 0.0927 0.3266
Echinococcus multilocularis thyroid hormone receptor alpha 0.0022 0.0927 0.3266
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0.0927 0.0927
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.001 0.008 0.008
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0022 0.0927 0.0927
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0105 0.696 0.8837
Trypanosoma brucei trypanothione reductase 0.0046 0.2672 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0022 0.0927 0.3266
Mycobacterium tuberculosis Probable dehydrogenase 0.0105 0.696 0.8837
Trichomonas vaginalis DNA helicase recq1, putative 0.0044 0.2535 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.001 0.008 0.008
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0022 0.0927 0.3266
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0012 0.0171 0.0101
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0016 0.0485 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.2672 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.2672 1
Brugia malayi steroid hormone receptor 0.0022 0.0927 0.1047
Brugia malayi nuclear receptor RXR 0.0012 0.0171 0.0112
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0018 0.065 0.2431
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0105 0.696 0.8837
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0039 0.2145 0.759
Schistosoma mansoni thyroid hormone receptor 0.0022 0.0927 0.0927
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0018 0.065 0.0705
Schistosoma mansoni nuclear hormone receptor 0.0022 0.0927 0.0927
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0022 0.0927 0.3266
Entamoeba histolytica recQ family helicase, putative 0.0024 0.104 1
Schistosoma mansoni nuclear receptor 0.001 0.008 0.008
Trichomonas vaginalis DNA helicase recq, putative 0.0044 0.2535 1
Plasmodium vivax glutathione reductase, putative 0.0046 0.2672 1
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0018 0.065 0.0632
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0022 0.0927 0.0927
Loa Loa (eye worm) hypothetical protein 0.0022 0.0927 0.094
Loa Loa (eye worm) hypothetical protein 0.0012 0.0171 0.0101
Brugia malayi glutathione reductase 0.0046 0.2672 0.3207
Loa Loa (eye worm) hypothetical protein 0.0022 0.0927 0.094
Echinococcus granulosus FTZ F1 alpha 0.0022 0.0927 0.3266
Loa Loa (eye worm) glutathione reductase 0.0046 0.2672 0.2879
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0022 0.0927 0.094
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0018 0.065 0.2197

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 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) 89.1251 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 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

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.
 
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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