Detailed information for compound 810541

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.451 | Formula: C21H19FN2O2S
  • H donors: 1 H acceptors: 2 LogP: 3.98 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCC(=O)NCC1Cc2c(O1)c(F)cc(c2)c1cnc2c(c1)cccc2
  • InChi: 1S/C21H19FN2O2S/c1-27-12-20(25)24-11-17-8-15-7-14(9-18(22)21(15)26-17)16-6-13-4-2-3-5-19(13)23-10-16/h2-7,9-10,17H,8,11-12H2,1H3,(H,24,25)
  • InChiKey: QMBFXYFANHQOCN-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
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0297 0.4209 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0103 0.0982 0.0982
Schistosoma mansoni L-lactate dehydrogenase 0.0644 1 1
Echinococcus multilocularis L lactate dehydrogenase 0.0372 0.5469 0.5469
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0306 0.0306
Loa Loa (eye worm) malate dehydrogenase 0.029 0.4098 0.4098
Loa Loa (eye worm) malate dehydrogenase 0.0297 0.4209 0.4209
Trypanosoma brucei glycosomal malate dehydrogenase 0.029 0.4098 0.9736
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0093 0.0814 0.0814
Trypanosoma cruzi cytochrome P450, putative 0.0071 0.0451 0.1072
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.029 0.4098 0.4098
Schistosoma mansoni L-lactate dehydrogenase 0.0272 0.3802 0.3802
Trypanosoma cruzi malate dehydrogenase, putative 0.0272 0.3802 0.9034
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0297 0.4209 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Echinococcus multilocularis lactate dehydrogenase a 0.0644 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0306 0.0306
Mycobacterium tuberculosis Probable oxidoreductase 0.0094 0.0838 0.1991
Plasmodium vivax malate dehydrogenase, putative 0.0644 1 1
Trypanosoma brucei cytochrome P450, putative 0.0071 0.0451 0.1072
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0814 0.1867
Brugia malayi Cytochrome P450 family protein 0.0071 0.0451 0.0451
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0094 0.0838 0.1991
Echinococcus granulosus lactate dehydrogenase a 0.0644 1 1
Brugia malayi Cytochrome P450 family protein 0.0103 0.0982 0.0982
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0093 0.0814 0.0814
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Plasmodium vivax lactate dehydrogenase 0.0644 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0263 0.0263
Trypanosoma brucei cytosolic malate dehydrogenase 0.0297 0.4209 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0297 0.4209 1
Trypanosoma cruzi cytochrome P450, putative 0.0071 0.0451 0.1072
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0085 0.0681 0.1618
Echinococcus multilocularis lactate dehydrogenase a 0.0644 1 1
Mycobacterium tuberculosis Probable reductase 0.0085 0.0681 0.1618
Trichomonas vaginalis malate dehydrogenase, putative 0.0133 0.1479 0.3459
Echinococcus multilocularis malate dehydrogenase 0.029 0.4098 0.4098
Loa Loa (eye worm) CYP4Cod1 0.0071 0.0451 0.0451
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0306 0.0306
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0814 0.1867
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0306 0.0306
Loa Loa (eye worm) cytochrome P450 family protein 0.0071 0.0451 0.0451
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.0814 0.0814
Trichomonas vaginalis malate dehydrogenase, putative 0.0157 0.1885 0.4433
Echinococcus granulosus lactate dehydrogenase protein 0.0644 1 1
Leishmania major cytochrome p450-like protein 0.0071 0.0451 0.0451
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Trypanosoma brucei polo-like protein kinase 0.0093 0.0814 0.1935
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.029 0.4098 0.9736
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0263 0.0625
Loa Loa (eye worm) hypothetical protein 0.0644 1 1
Giardia lamblia Malate dehydrogenase 0.0297 0.4209 1
Schistosoma mansoni malate dehydrogenase 0.0644 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Chlamydia trachomatis malate dehydrogenase 0.0297 0.4209 0.5
Entamoeba histolytica malate dehydrogenase,cytoplasmic, putative 0.0297 0.4209 0.3696
Echinococcus multilocularis lactate dehydrogenase protein 0.0644 1 1
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0297 0.4209 0.4209
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0263 0.0263
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0297 0.4209 1
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.029 0.4098 0.9736
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0814 0.1935
Trypanosoma cruzi malate dehydrogenase, putative 0.029 0.4098 0.9736
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0306 0.0306
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0093 0.0814 0.0814
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0085 0.0681 0.1618
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0814 0.1867
Trypanosoma brucei mitochondrial malate dehydrogenase 0.029 0.4098 0.9736
Echinococcus granulosus cytosolic malate dehydrogenase 0.0297 0.4209 0.4209
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0814 0.1867
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0814 0.1867
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0306 0.0306
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0297 0.4209 1
Entamoeba histolytica malate dehydrogenase, putative 0.0644 1 1
Leishmania major malate dehydrogenase, putative 0.0644 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Plasmodium falciparum L-lactate dehydrogenase 0.0644 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0306 0.0306
Trypanosoma brucei malate dehydrogenase-related 0.0272 0.3802 0.9034
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0644 1 0.5
Brugia malayi TAR-binding protein 0.0062 0.0306 0.0306
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0306 0.0306
Loa Loa (eye worm) RNA binding protein 0.0062 0.0306 0.0306
Leishmania major cytosolic malate dehydrogenase 0.0297 0.4209 0.4209
Brugia malayi Cytochrome P450 family protein 0.0071 0.0451 0.0451
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0263 0.0263
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0071 0.0451 0.1072
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0814 0.1935
Echinococcus granulosus L lactate dehydrogenase 0.0372 0.5469 0.5469
Brugia malayi RNA binding protein 0.0062 0.0306 0.0306
Echinococcus granulosus malate dehydrogenase 0.029 0.4098 0.4098
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0085 0.0681 0.1618
Toxoplasma gondii lactate dehydrogenase LDH1 0.0644 1 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0085 0.0681 0.1618
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.0263 0.0625
Entamoeba histolytica malate dehydrogenase, putative 0.0297 0.4209 0.3696
Mycobacterium tuberculosis Probable dehydrogenase 0.0085 0.0681 0.1618
Echinococcus granulosus tar DNA binding protein 0.0062 0.0306 0.0306
Echinococcus granulosus malate dehydrogenase 0.029 0.4098 0.4098
Echinococcus multilocularis lactate dehydrogenase a 0.0644 1 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.0814 0.0814
Echinococcus granulosus cytosolic malate dehydrogenase 0.0297 0.4209 0.4209
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0297 0.4209 0.4209
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0263 0.0263
Echinococcus granulosus lactate dehydrogenase a 0.0644 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0094 0.0838 0.1991
Loa Loa (eye worm) cytochrome P450 family protein 0.0071 0.0451 0.0451
Toxoplasma gondii lactate dehydrogenase LDH2 0.0644 1 1
Leishmania major malate dehydrogenase, putative 0.0272 0.3802 0.3802
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.029 0.4098 0.9736
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.0814 0.0814
Toxoplasma gondii malate dehydrogenase MDH 0.0644 1 1
Echinococcus multilocularis malate dehydrogenase 0.029 0.4098 0.4098
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0263 0.0263
Leishmania major mitochondrial malate dehydrogenase 0.029 0.4098 0.4098
Leishmania major malate dehydrogenase 0.029 0.4098 0.4098
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0297 0.4209 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0263 0.0625
Schistosoma mansoni malate dehydrogenase 0.0297 0.4209 0.4209
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Leishmania major glycosomal malate dehydrogenase 0.029 0.4098 0.4098
Trichomonas vaginalis malate dehydrogenase, putative 0.0272 0.3802 0.9026
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0297 0.4209 1
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0814 0.1867
Schistosoma mansoni malate dehydrogenase 0.0297 0.4209 0.4209
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0263 0.0625
Onchocerca volvulus Serine\/threonine kinase homolog 0.0093 0.0814 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Plasmodium falciparum malate dehydrogenase 0.0644 1 1
Echinococcus granulosus L lactate dehydrogenase B chain 0.0644 1 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0094 0.0838 0.1991
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0297 0.4209 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0085 0.0681 0.1618
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0644 1 1
Mycobacterium ulcerans malate dehydrogenase 0.0297 0.4209 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0263 0.0263
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0814 0.1867
Schistosoma mansoni malate dehydrogenase 0.029 0.4098 0.4098
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0306 0.0306
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0297 0.4209 0.4209
Schistosoma mansoni kinase 0.0047 0.0056 0.0056

Activities

No activities found for this compound.

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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