Detailed information for compound 922205

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.848 | Formula: C21H11ClFN3OS
  • H donors: 0 H acceptors: 3 LogP: 5.75 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)c1nnc(o1)c1sc2c(c1c1ccc(cc1)Cl)cccn2
  • InChi: 1S/C21H11ClFN3OS/c22-14-7-3-12(4-8-14)17-16-2-1-11-24-21(16)28-18(17)20-26-25-19(27-20)13-5-9-15(23)10-6-13/h1-11H
  • InChiKey: TVJCLOAQEVINFL-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
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0225 0.023
Plasmodium vivax thioredoxin reductase, putative 0.0097 0.1824 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.1053 0.1324
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0152 0.0099
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0067 0.1053 0.2205
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0034 0.0225 0.023
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0046 0.0526 0.0632
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.1053 0.1006
Brugia malayi Flap endonuclease-1 0.0027 0.0053 0.011
Leishmania major trypanothione reductase 0.0097 0.1824 0.2363
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0034 0.0225 0.0153
Toxoplasma gondii hypothetical protein 0.0052 0.0695 0.3627
Echinococcus multilocularis p2X purinoceptor 4 0.0423 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0247 0.5581 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0056 0.0789 0.0741
Echinococcus multilocularis zinc finger protein 598 0.0071 0.1171 0.1125
Brugia malayi Brix domain containing protein 0.0072 0.1182 0.2476
Trypanosoma cruzi trypanothione reductase, putative 0.0097 0.1824 0.2363
Trypanosoma cruzi trypanothione reductase, putative 0.0034 0.0225 0.023
Trypanosoma cruzi endonuclease G, putative 0.004 0.0384 0.0442
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0154 0.3244 0.4258
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0034 0.0225 0.0173
Loa Loa (eye worm) hypothetical protein 0.0067 0.1053 0.1324
Echinococcus granulosus zinc finger protein 598 0.0071 0.1171 0.1125
Brugia malayi intermediate filament protein 0.0028 0.0073 0.0153
Schistosoma mansoni peter pan-related 0.0072 0.1182 0.1118
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0034 0.0225 0.023
Mycobacterium ulcerans hypothetical protein 0.0171 0.3681 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0073 0.0027
Trypanosoma cruzi endonuclease G, putative 0.004 0.0384 0.0442
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.004 0.0384 0.187
Plasmodium falciparum thioredoxin reductase 0.0097 0.1824 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0247 0.5581 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0225 0.023
Schistosoma mansoni hypothetical protein 0.0144 0.2995 0.2943
Onchocerca volvulus 0.0031 0.0152 0.0144
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0073 0.0153
Onchocerca volvulus 0.0067 0.1053 0.1798
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.1053 0.1006
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0034 0.0225 0.023
Echinococcus granulosus Endonuclease G 0.004 0.0384 0.0333
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0225 0.023
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0034 0.0225 0.0973
Giardia lamblia Peter pan protein 0.0072 0.1182 1
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.004 0.0384 0.0442
Giardia lamblia NADH oxidase lateral transfer candidate 0.0034 0.0225 0.1526
Onchocerca volvulus Peter pan protein homolog 0.0072 0.1182 0.2036
Echinococcus granulosus intermediate filament protein 0.0028 0.0073 0.0021
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0034 0.0225 0.023
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.1053 0.1006
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0056 0.0789 0.0741
Toxoplasma gondii NADPH-glutathione reductase 0.0034 0.0225 0.0973
Echinococcus multilocularis ectonucleotide 0.0056 0.0789 0.0741
Schistosoma mansoni P2X receptor subunit 0.0281 0.642 0.6394
Mycobacterium tuberculosis Probable reductase 0.0222 0.4959 0.8837
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0154 0.3244 0.4258
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.004 0.0384 0.0442
Leishmania major peter pan protein, putative 0.0072 0.1182 0.1507
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.1053 0.1006
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0325 0.7548 1
Onchocerca volvulus 0.0067 0.1053 0.1798
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0073 0.0027
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0067 0.1053 0.0987
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.1053 0.1006
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.004 0.0384 0.0442
Brugia malayi glutathione reductase 0.0097 0.1824 0.3819
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0056 0.0777 0.0967
Echinococcus multilocularis musashi 0.0028 0.0073 0.0021
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0034 0.0225 0.023
Schistosoma mansoni P2X receptor subunit 0.0281 0.642 0.6394
Echinococcus multilocularis lamin 0.0028 0.0073 0.0021
Plasmodium falciparum glutathione reductase 0.0034 0.0225 0.0973
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0034 0.0225 0.023
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0325 0.7548 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0034 0.0225 0.0471
Trypanosoma brucei endonuclease G, putative 0.004 0.0384 0.0442
Brugia malayi endonuclease G, mitochondrial precursor 0.004 0.0384 0.0804
Loa Loa (eye worm) hypothetical protein 0.0067 0.1053 0.1324
Plasmodium vivax SET domain protein, putative 0.0031 0.0152 0.0558
Brugia malayi Pre-SET motif family protein 0.0215 0.4776 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0034 0.0225 0.023
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.1053 0.1006
Trypanosoma brucei trypanothione reductase 0.0097 0.1824 0.2363
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0034 0.0225 0.5
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0034 0.0225 0.0973
Trypanosoma brucei endonuclease G, putative 0.004 0.0384 0.0442
Brugia malayi hypothetical protein 0.0126 0.2535 0.5307
Treponema pallidum NADH oxidase 0.0034 0.0225 0.5
Plasmodium falciparum glutathione reductase 0.0097 0.1824 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0067 0.1053 0.0987
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0034 0.0225 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0152 0.0099
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.1053 0.1006
Onchocerca volvulus 0.0245 0.5522 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0247 0.5581 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0152 0.0079
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0215 0.4776 0.6253
Leishmania major mitochondrial DNA polymerase beta 0.0325 0.7548 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0034 0.0225 0.0973
Echinococcus granulosus ectonucleotide 0.0056 0.0789 0.0741
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0222 0.4959 0.8837
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0097 0.1824 0.2985
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0152 0.0079
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0152 0.0099
Leishmania major endonuclease G, putative 0.004 0.0384 0.0442
Loa Loa (eye worm) hypothetical protein 0.0028 0.0073 0.0027
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0034 0.0225 0.0973
Trypanosoma brucei endonuclease G, putative 0.004 0.0384 0.0442
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0034 0.0225 0.023
Loa Loa (eye worm) brix domain-containing protein 0.0072 0.1182 0.1496
Echinococcus granulosus p2X purinoceptor 4 0.0423 1 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0123 0.0071
Loa Loa (eye worm) hypothetical protein 0.0328 0.7606 1
Schistosoma mansoni P2X receptor subunit 0.0423 1 1
Brugia malayi Pre-SET motif family protein 0.0031 0.0152 0.0317
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0247 0.5581 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0325 0.7548 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0046 0.0526 0.0632
Plasmodium falciparum thioredoxin reductase 0.0034 0.0225 0.0973
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0034 0.0225 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0046 0.0526 0.0632
Echinococcus multilocularis peter pan 0.0072 0.1182 0.1136
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.1053 0.1006
Onchocerca volvulus 0.0144 0.2995 0.5362
Plasmodium vivax glutathione reductase, putative 0.0097 0.1824 1
Schistosoma mansoni P2X receptor subunit 0.0423 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0097 0.1824 0.2345
Echinococcus granulosus p2X purinoceptor 4 0.0423 1 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.1053 0.1006
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0144 0.2995 0.3895
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0222 0.4959 0.8837
Echinococcus granulosus lamin 0.0028 0.0073 0.0021
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0154 0.3244 0.4258
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.1053 0.1006
Schistosoma mansoni peter pan-related 0.0072 0.1182 0.1118
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0152 0.0558
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0067 0.1053 0.0987
Mycobacterium tuberculosis Conserved hypothetical protein 0.0171 0.3681 0.6452
Schistosoma mansoni endonuclease related 0.004 0.0384 0.0313
Echinococcus multilocularis lamin dm0 0.0028 0.0073 0.0021
Echinococcus multilocularis Endonuclease G 0.004 0.0384 0.0333
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0067 0.1053 0.0987
Loa Loa (eye worm) hypothetical protein 0.0056 0.0789 0.0975
Toxoplasma gondii thioredoxin reductase 0.0097 0.1824 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0225 0.023
Trichomonas vaginalis glutathione reductase, putative 0.0034 0.0225 0.0315
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0152 0.0079
Echinococcus granulosus peter pan 0.0072 0.1182 0.1136
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.1053 0.1006
Brugia malayi Thrombospondin type 1 domain containing protein 0.0144 0.2995 0.627
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0034 0.0225 0.0173
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0046 0.0526 0.0632
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0034 0.0225 0.023
Loa Loa (eye worm) hypothetical protein 0.0027 0.006 0.001
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0152 0.0079
Echinococcus multilocularis p2X purinoceptor 4 0.0423 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0225 0.023
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0225 0.023
Toxoplasma gondii brix domain-containing protein 0.0072 0.1182 0.6378
Plasmodium vivax hypothetical protein, conserved 0.0072 0.1182 0.6378
Trichomonas vaginalis ssf, putative 0.0072 0.1182 0.2066
Trypanosoma cruzi peter pan protein, putative 0.0072 0.1182 0.1507
Trichomonas vaginalis mercuric reductase, putative 0.0034 0.0225 0.0315
Echinococcus granulosus lamin dm0 0.0028 0.0073 0.0021
Loa Loa (eye worm) glutathione reductase 0.0097 0.1824 0.2345
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0034 0.0225 0.023
Trichomonas vaginalis set domain proteins, putative 0.0245 0.5522 1
Plasmodium falciparum BRIX domain, putative 0.0072 0.1182 0.6378
Brugia malayi Thioredoxin reductase 0.0097 0.1824 0.3819
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0222 0.4959 0.8837
Entamoeba histolytica brix domain containing protein 0.0072 0.1182 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0222 0.4959 0.8837
Echinococcus granulosus thioredoxin glutathione reductase 0.0097 0.1824 0.1781
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0034 0.0225 0.0973
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0222 0.4959 0.8837
Echinococcus multilocularis thioredoxin glutathione reductase 0.0097 0.1824 0.1781
Trypanosoma cruzi peter pan protein, putative 0.0072 0.1182 0.1507
Loa Loa (eye worm) hypothetical protein 0.0031 0.0152 0.0131
Echinococcus multilocularis p2X purinoceptor 4 0.0423 1 1
Trypanosoma brucei brix domain containing protein, putative 0.0072 0.1182 0.1507

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 24 % Displacement of [3H]-M-MPEP from mGluR5 in rat cerebrocortical membrane preparation at 1 uM ChEMBL. 25017030

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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