Detailed information for compound 1844178

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 388.439 | Formula: C22H16N2O3S
  • H donors: 1 H acceptors: 3 LogP: 4.11 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1c(=O)sc2c1ccc(c2)C(=O)c1ccccc1)Nc1ccccc1
  • InChi: 1S/C22H16N2O3S/c25-20(23-17-9-5-2-6-10-17)14-24-18-12-11-16(13-19(18)28-22(24)27)21(26)15-7-3-1-4-8-15/h1-13H,14H2,(H,23,25)
  • InChiKey: QZYGQAJSZDBDRB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0034 0.1538 0.1824
Echinococcus multilocularis expressed protein 0.018 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0009 0.0096 0.0137
Loa Loa (eye worm) glutathione reductase 0.0023 0.0877 0.104
Trichomonas vaginalis CAMK family protein kinase 0.0034 0.1538 0.2488
Echinococcus multilocularis lysosomal alpha glucosidase 0.0059 0.2977 0.2977
Brugia malayi hypothetical protein 0.0059 0.296 0.4851
Echinococcus granulosus beta-adrenergic receptor kinase 0.0009 0.0096 0.0096
Trichomonas vaginalis CAMK family protein kinase 0.0034 0.1538 0.2488
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0023 0.0877 0.3014
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0034 0.1538 0.1538
Echinococcus multilocularis lysosomal alpha glucosidase 0.0059 0.2977 0.2977
Echinococcus granulosus thioredoxin glutathione reductase 0.0023 0.0877 0.0877
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0059 0.2977 0.353
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.009 0.009
Entamoeba histolytica hypothetical protein 0.0009 0.009 0.0583
Entamoeba histolytica serine/threonine protein kinase, putative 0.0034 0.1538 1
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.0009 0.009 0.009
Loa Loa (eye worm) thioredoxin reductase 0.0023 0.0877 0.104
Plasmodium vivax glutathione reductase, putative 0.0023 0.0877 1
Trypanosoma brucei trypanothione reductase 0.0023 0.0877 0.5699
Trypanosoma cruzi polo-like protein kinase, putative 0.0034 0.1538 1
Echinococcus multilocularis Regulator of G protein signaling 20 0.0009 0.009 0.009
Loa Loa (eye worm) hypothetical protein 0.0009 0.009 0.0106
Echinococcus multilocularis small conductance calcium activated potassium 0.0129 0.704 0.704
Schistosoma mansoni regulator of G protein signaling 0.0009 0.009 0.0127
Echinococcus multilocularis beta adrenergic receptor kinase 0.0009 0.0096 0.0096
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0008 0.0012 0.0041
Trichomonas vaginalis maltase-glucoamylase, putative 0.0013 0.0313 0.0506
Echinococcus multilocularis axis inhibition protein axin 0.0009 0.009 0.009
Mycobacterium tuberculosis Probable reductase 0.0052 0.2572 0.8842
Plasmodium vivax thioredoxin reductase, putative 0.0023 0.0877 1
Trichomonas vaginalis CAMK family protein kinase 0.0017 0.0536 0.0867
Echinococcus granulosus axis inhibition protein axin 0.0009 0.009 0.009
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.009 0.009
Loa Loa (eye worm) hypothetical protein 0.0009 0.009 0.0106
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0008 0.0012 0.0077
Trichomonas vaginalis CAMK family protein kinase 0.0034 0.1538 0.2488
Trichomonas vaginalis alpha-glucosidase, putative 0.0013 0.0313 0.0506
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0008 0.0012 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0008 0.0012 0.0077
Trichomonas vaginalis CAMK family protein kinase 0.0017 0.0536 0.0867
Brugia malayi hypothetical protein 0.0009 0.009 0.0147
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0009 0.009 0.0145
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0052 0.2572 0.8842
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0008 0.0012 0.0077
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0014 0.0389 0.0389
Loa Loa (eye worm) hypothetical protein 0.0025 0.0986 0.117
Echinococcus granulosus regulator of G protein signaling 3 0.0009 0.009 0.009
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0014 0.0389 0.4358
Entamoeba histolytica hypothetical protein 0.0009 0.009 0.0583
Mycobacterium tuberculosis Probable dehydrogenase 0.0052 0.2572 0.8842
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0052 0.2572 0.8842
Echinococcus granulosus lysosomal alpha glucosidase 0.0059 0.2977 0.2977
Brugia malayi Pre-SET motif family protein 0.0014 0.0389 0.0637
Echinococcus granulosus small conductance calcium activated potassium 0.0129 0.704 0.704
Schistosoma mansoni serine/threonine protein kinase 0.0034 0.1538 0.2185
Schistosoma mansoni alpha-glucosidase 0.0051 0.25 0.3551
Giardia lamblia Kinase, PLK 0.0034 0.1538 1
Echinococcus multilocularis geminin 0.0129 0.7037 0.7037
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0014 0.0389 0.0552
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0008 0.0012 0.0077
Leishmania major trypanothione reductase 0.0023 0.0877 0.5699
Echinococcus multilocularis neutral alpha glucosidase AB 0.0013 0.0313 0.0313
Brugia malayi A-kinase anchor protein 10, precursor 0.0009 0.009 0.0147
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0009 0.0096 0.0158
Trypanosoma brucei glucosidase, putative 0.0013 0.0313 0.2034
Schistosoma mansoni hypothetical protein 0.0129 0.7037 0.9996
Brugia malayi regulator of G-protein signaling egl-10 0.0009 0.009 0.0147
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0101 0.5378 0.6378
Loa Loa (eye worm) hypothetical protein 0.0153 0.8432 1
Schistosoma mansoni hypothetical protein 0.0129 0.704 1
Brugia malayi PXA domain containing protein 0.0009 0.009 0.0147
Plasmodium falciparum thioredoxin reductase 0.0023 0.0877 1
Echinococcus granulosus geminin 0.0129 0.7037 0.7037
Brugia malayi Regulator of G protein signaling domain containing protein 0.0009 0.009 0.0147
Schistosoma mansoni regulator of G protein signaling 0.0009 0.009 0.0127
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0008 0.0012 0.0012
Echinococcus multilocularis regulator of G protein signaling 0.0009 0.009 0.009
Loa Loa (eye worm) hypothetical protein 0.0009 0.009 0.0106
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0009 0.009 0.0127
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0008 0.0012 0.0077
Brugia malayi regulator of G-protein signaling rgs-7 0.0009 0.009 0.0147
Trichomonas vaginalis conserved hypothetical protein 0.0009 0.009 0.0145
Trypanosoma cruzi polo-like protein kinase, putative 0.0034 0.1538 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0008 0.0012 0.0012
Mycobacterium tuberculosis Probable oxidoreductase 0.0058 0.2909 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0013 0.0313 0.0371
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0008 0.0012 0.5
Trichomonas vaginalis glutathione reductase, putative 0.0008 0.0012 0.0019
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0008 0.0012 1
Loa Loa (eye worm) RGS-3 protein 0.0009 0.009 0.0106
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0058 0.2909 1
Schistosoma mansoni hypothetical protein 0.0129 0.7037 0.9996
Schistosoma mansoni calcium-activated potassium channel 0.0099 0.5312 0.7545
Trichomonas vaginalis conserved hypothetical protein 0.0009 0.009 0.0145
Brugia malayi Glycosyl hydrolases family 31 protein 0.0059 0.2977 0.4879
Echinococcus granulosus neutral alpha glucosidase AB 0.0013 0.0313 0.0313
Echinococcus granulosus regulator of G protein signaling 3 0.0009 0.009 0.009
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0009 0.009 0.0106
Echinococcus granulosus histone lysine methyltransferase setb 0.0014 0.0389 0.0389
Trichomonas vaginalis CAMK family protein kinase 0.0034 0.1538 0.2488
Schistosoma mansoni regulator of G protein signaling 0.0009 0.009 0.0127
Trichomonas vaginalis alpha-glucosidase, putative 0.0013 0.0313 0.0506
Schistosoma mansoni axis inhibition protein axin 0.0009 0.009 0.0127
Loa Loa (eye worm) hypothetical protein 0.0047 0.2277 0.27
Echinococcus multilocularis regulator of G protein signaling 3 0.0009 0.009 0.009
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0014 0.0389 0.0552
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0034 0.1538 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0058 0.2909 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0014 0.0389 0.0552
Trichomonas vaginalis conserved hypothetical protein 0.0009 0.009 0.0145
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0009 0.009 0.0127
Trichomonas vaginalis conserved hypothetical protein 0.0009 0.009 0.0145
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0008 0.0012 0.0077
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0008 0.0012 0.0077
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0013 0.0313 0.2034
Brugia malayi PXA domain containing protein 0.0009 0.009 0.0147
Loa Loa (eye worm) hypothetical protein 0.0129 0.704 0.8349
Schistosoma mansoni regulator of G protein signaling 0.0009 0.009 0.0127
Loa Loa (eye worm) hypothetical protein 0.0009 0.009 0.0106
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0008 0.0012 0.5
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0008 0.0012 0.0077
Echinococcus multilocularis axis inhibition protein axin 0.0009 0.009 0.009
Onchocerca volvulus 0.0115 0.6183 1
Trichomonas vaginalis conserved hypothetical protein 0.0009 0.009 0.0145
Trichomonas vaginalis CAMK family protein kinase 0.0034 0.1538 0.2488
Trichomonas vaginalis sucrase-isomaltase, putative 0.0013 0.0313 0.0506
Brugia malayi hypothetical protein 0.0009 0.009 0.0147
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0014 0.0358 0.0358
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0014 0.0389 0.0552
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0008 0.0012 0.0077
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0008 0.0012 1
Trichomonas vaginalis set domain proteins, putative 0.0115 0.6183 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0013 0.0313 0.0513
Plasmodium vivax SET domain protein, putative 0.0014 0.0389 0.4358
Echinococcus multilocularis thioredoxin glutathione reductase 0.0023 0.0877 0.0877
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0052 0.2572 0.8842
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0009 0.0096 0.0114
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0058 0.2909 1
Brugia malayi follicle stimulating hormone receptor 0.0113 0.6102 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0013 0.0313 0.0506
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0013 0.0313 0.2034
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.009 0.009
Toxoplasma gondii thioredoxin reductase 0.0023 0.0877 1
Schistosoma mansoni axis inhibition protein axin 0.0009 0.009 0.0127
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0008 0.0012 0.0077
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0008 0.0012 0.0077
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0008 0.0012 0.0077
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0034 0.1538 0.1538
Schistosoma mansoni serine/threonine protein kinase 0.0009 0.0096 0.0137
Trichomonas vaginalis alpha-glucosidase, putative 0.0013 0.0313 0.0506
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0008 0.0012 0.0019
Trichomonas vaginalis mercuric reductase, putative 0.0008 0.0012 0.0019
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0008 0.0012 0.0077
Brugia malayi Thioredoxin reductase 0.0023 0.0877 0.1437
Echinococcus multilocularis regulator of G protein signaling 3 0.0009 0.009 0.009
Loa Loa (eye worm) hypothetical protein 0.0009 0.009 0.0106
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0008 0.0012 0.0077
Leishmania major alpha glucosidase II subunit, putative 0.0013 0.0313 0.2034
Trichomonas vaginalis conserved hypothetical protein 0.0009 0.009 0.0145
Schistosoma mansoni kinase 0.0017 0.0562 0.0798
Trypanosoma cruzi hypothetical protein, conserved 0.0013 0.0313 0.2034
Brugia malayi Regulator of G protein signaling domain containing protein 0.0009 0.009 0.0147
Echinococcus granulosus axis inhibition protein axin 0.0009 0.009 0.009
Schistosoma mansoni alpha-glucosidase 0.0051 0.25 0.3551
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0113 0.6102 0.7237
Loa Loa (eye worm) PXA domain-containing protein 0.0009 0.009 0.0106
Loa Loa (eye worm) hypothetical protein 0.0009 0.009 0.0106
Brugia malayi serine/threonine-protein kinase plk-2 0.0034 0.1538 0.2521
Schistosoma mansoni alpha glucosidase 0.0013 0.0313 0.0445
Giardia lamblia NADH oxidase lateral transfer candidate 0.0008 0.0012 0.0077
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0052 0.2572 0.8842
Entamoeba histolytica hypothetical protein 0.0009 0.009 0.0583
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0008 0.0012 0.0077
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.009 0.009
Trypanosoma brucei polo-like protein kinase 0.0034 0.1538 1
Schistosoma mansoni serine/threonine protein kinase 0.0009 0.0096 0.0137
Trypanosoma cruzi trypanothione reductase, putative 0.0023 0.0877 0.5699
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0014 0.0389 0.0389
Loa Loa (eye worm) hypothetical protein 0.0052 0.2588 0.3069
Schistosoma mansoni z-protein (S1r protein) 0.0009 0.009 0.0127
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0013 0.0313 0.0506
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0009 0.0096 0.0114
Trichomonas vaginalis CAMK family protein kinase 0.0034 0.1538 0.2488
Trypanosoma cruzi trypanothione reductase, putative 0.0008 0.0012 0.0077
Onchocerca volvulus Serine\/threonine kinase homolog 0.0034 0.1538 0.1984
Plasmodium falciparum glutathione reductase 0.0023 0.0877 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0008 0.0012 0.0077
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0008 0.0012 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0013 0.0313 0.0506
Brugia malayi Pre-SET motif family protein 0.0101 0.5378 0.8814
Schistosoma mansoni calcium-activated potassium channel 0.0129 0.704 1
Trypanosoma cruzi hypothetical protein, conserved 0.0013 0.0313 0.2034
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0009 0.009 0.0127
Onchocerca volvulus 0.0034 0.1533 0.1976
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0008 0.0012 0.0017
Loa Loa (eye worm) hypothetical protein 0.0014 0.0389 0.0461
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0013 0.0313 0.3482
Schistosoma mansoni regulator of G protein signaling 0.0009 0.009 0.0127
Trichomonas vaginalis alpha-glucosidase, putative 0.0013 0.0313 0.0506
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.0009 0.009 0.009
Treponema pallidum NADH oxidase 0.0008 0.0012 0.5
Brugia malayi glutathione reductase 0.0023 0.0877 0.1437
Trichomonas vaginalis CAMK family protein kinase 0.0034 0.1538 0.2488
Echinococcus granulosus Regulator of G protein signaling 20 0.0009 0.009 0.009

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) Gastrointestinal toxicity in Mus musculus Swiss albino (mouse) assessed as ratio of ulcer at 100 mg/kg, po measured after 2 hr ChEMBL. No reference
Inhibition (binding) = 1.47 % Inhibition of cyclooxygenase-2 in Homo sapiens (human) whole blood assessed as PGE2 level at 10 uM by EIA ChEMBL. No reference
Inhibition (functional) = 3.5 % Anti-inflammatory activity in Mus musculus Swiss albino (mouse) assessed as inhibition of carrageenan-induced edema at 100 mg/kg, po pretreated 60 min before carrageenan-challenge measured after 180 min ChEMBL. No reference
Inhibition (functional) = 3.6 % Anti-inflammatory activity in Mus musculus Swiss albino (mouse) assessed as inhibition of carrageenan-induced edema at 100 mg/kg, po pretreated 60 min before carrageenan-challenge measured after 90 min ChEMBL. No reference
Inhibition (binding) = 6 % Inhibition of 5-LOX (unknown origin) at 10 uM ChEMBL. No reference
Inhibition (functional) = 12.5 % Anti-inflammatory activity in Mus musculus Swiss albino (mouse) assessed as inhibition of carrageenan-induced edema at 100 mg/kg, po pretreated 60 min before carrageenan-challenge measured after 270 min ChEMBL. No reference
Inhibition (functional) = 17.3 % Analgesic activity in Mus musculus Swiss albino (mouse) assessed as inhibition of p-benzoquinone-induced writhing at 100 mg/kg, po pretreated 60 min before p-benzoquinone challenge ChEMBL. No reference
Inhibition (binding) = 40.39 % Inhibition of cyclooxygenase-1 in Homo sapiens (human) whole blood assessed as TXB2 level at 10 uM by EIA 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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