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
Brugia malayi Cytochrome P450 family protein 0.0071 0.0451 0.0451
Plasmodium falciparum L-lactate dehydrogenase 0.0644 1 1
Brugia malayi TAR-binding protein 0.0062 0.0306 0.0306
Echinococcus multilocularis lactate dehydrogenase a 0.0644 1 1
Loa Loa (eye worm) malate dehydrogenase 0.0297 0.4209 0.4209
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0085 0.0681 0.1618
Leishmania major cytochrome p450-like protein 0.0071 0.0451 0.0451
Brugia malayi RNA binding protein 0.0062 0.0306 0.0306
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0263 0.0263
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0071 0.0451 0.1072
Trypanosoma brucei cytochrome P450, putative 0.0071 0.0451 0.1072
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0085 0.0681 0.1618
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0306 0.0306
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0297 0.4209 0.4209
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0644 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0263 0.0263
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0306 0.0306
Loa Loa (eye worm) RNA binding protein 0.0062 0.0306 0.0306
Trypanosoma brucei mitochondrial malate dehydrogenase 0.029 0.4098 0.9736
Echinococcus multilocularis malate dehydrogenase 0.029 0.4098 0.4098
Leishmania major glycosomal malate dehydrogenase 0.029 0.4098 0.4098
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0085 0.0681 0.1618
Trypanosoma cruzi cytochrome P450, putative 0.0071 0.0451 0.1072
Loa Loa (eye worm) CYP4Cod1 0.0071 0.0451 0.0451
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Leishmania major mitochondrial malate dehydrogenase 0.029 0.4098 0.4098
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0814 0.1867
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.0814 0.0814
Schistosoma mansoni malate dehydrogenase 0.0297 0.4209 0.4209
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0814 0.1935
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.0814 0.0814
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0297 0.4209 0.4209
Schistosoma mansoni malate dehydrogenase 0.029 0.4098 0.4098
Leishmania major malate dehydrogenase 0.029 0.4098 0.4098
Echinococcus granulosus tar DNA binding protein 0.0062 0.0306 0.0306
Schistosoma mansoni malate dehydrogenase 0.0644 1 1
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0297 0.4209 1
Toxoplasma gondii lactate dehydrogenase LDH2 0.0644 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0306 0.0306
Echinococcus granulosus malate dehydrogenase 0.029 0.4098 0.4098
Trichomonas vaginalis malate dehydrogenase, putative 0.0133 0.1479 0.3459
Trypanosoma cruzi malate dehydrogenase, putative 0.029 0.4098 0.9736
Loa Loa (eye worm) cytochrome P450 family protein 0.0103 0.0982 0.0982
Echinococcus granulosus cytosolic malate dehydrogenase 0.0297 0.4209 0.4209
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0306 0.0306
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0306 0.0306
Schistosoma mansoni kinase 0.0047 0.0056 0.0056
Loa Loa (eye worm) cytochrome P450 family protein 0.0071 0.0451 0.0451
Echinococcus multilocularis lactate dehydrogenase a 0.0644 1 1
Chlamydia trachomatis malate dehydrogenase 0.0297 0.4209 0.5
Echinococcus granulosus lactate dehydrogenase protein 0.0644 1 1
Echinococcus multilocularis lactate dehydrogenase a 0.0644 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Giardia lamblia Malate dehydrogenase 0.0297 0.4209 1
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0306 0.0306
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0085 0.0681 0.1618
Trichomonas vaginalis malate dehydrogenase, putative 0.0157 0.1885 0.4433
Entamoeba histolytica malate dehydrogenase,cytoplasmic, putative 0.0297 0.4209 0.3696
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0814 0.1867
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0814 0.1867
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0085 0.0681 0.1618
Plasmodium vivax malate dehydrogenase, putative 0.0644 1 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0094 0.0838 0.1991
Loa Loa (eye worm) malate dehydrogenase 0.029 0.4098 0.4098
Entamoeba histolytica malate dehydrogenase, putative 0.0644 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.0263 0.0625
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0297 0.4209 1
Echinococcus multilocularis L lactate dehydrogenase 0.0372 0.5469 0.5469
Entamoeba histolytica malate dehydrogenase, putative 0.0297 0.4209 0.3696
Mycobacterium tuberculosis Probable reductase 0.0085 0.0681 0.1618
Trypanosoma cruzi malate dehydrogenase, putative 0.0272 0.3802 0.9034
Echinococcus granulosus cytosolic malate dehydrogenase 0.0297 0.4209 0.4209
Echinococcus multilocularis lactate dehydrogenase protein 0.0644 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0094 0.0838 0.1991
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0093 0.0814 0.0814
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0297 0.4209 1
Trypanosoma brucei cytosolic malate dehydrogenase 0.0297 0.4209 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0297 0.4209 0.4209
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0306 0.0306
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0263 0.0625
Trichomonas vaginalis malate dehydrogenase, putative 0.0272 0.3802 0.9026
Trypanosoma brucei polo-like protein kinase 0.0093 0.0814 0.1935
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0071 0.0451 0.0451
Echinococcus multilocularis malate dehydrogenase 0.029 0.4098 0.4098
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0094 0.0838 0.1991
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0306 0.0306
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0814 0.1867
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0263 0.0263
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0263 0.0263
Schistosoma mansoni L-lactate dehydrogenase 0.0272 0.3802 0.3802
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0093 0.0814 0.0814
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0263 0.0625
Onchocerca volvulus Serine\/threonine kinase homolog 0.0093 0.0814 0.5
Echinococcus granulosus lactate dehydrogenase a 0.0644 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0306 0.0306
Schistosoma mansoni malate dehydrogenase 0.0297 0.4209 0.4209
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0297 0.4209 1
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0644 1 0.5
Leishmania major malate dehydrogenase, putative 0.0644 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0297 0.4209 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0093 0.0814 0.0814
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0814 0.1867
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0094 0.0838 0.1991
Trypanosoma brucei malate dehydrogenase-related 0.0272 0.3802 0.9034
Echinococcus granulosus malate dehydrogenase 0.029 0.4098 0.4098
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0297 0.4209 1
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0814 0.1867
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.029 0.4098 0.9736
Mycobacterium ulcerans malate dehydrogenase 0.0297 0.4209 1
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.029 0.4098 0.9736
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.029 0.4098 0.4098
Trypanosoma brucei glycosomal malate dehydrogenase 0.029 0.4098 0.9736
Echinococcus granulosus L lactate dehydrogenase B chain 0.0644 1 1
Toxoplasma gondii lactate dehydrogenase LDH1 0.0644 1 1
Brugia malayi Cytochrome P450 family protein 0.0071 0.0451 0.0451
Brugia malayi Cytochrome P450 family protein 0.0103 0.0982 0.0982
Mycobacterium tuberculosis Probable dehydrogenase 0.0085 0.0681 0.1618
Loa Loa (eye worm) hypothetical protein 0.0644 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0263 0.0263
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Trypanosoma cruzi cytochrome P450, putative 0.0071 0.0451 0.1072
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Echinococcus granulosus L lactate dehydrogenase 0.0372 0.5469 0.5469
Plasmodium falciparum malate dehydrogenase 0.0644 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0814 0.1867
Leishmania major malate dehydrogenase, putative 0.0272 0.3802 0.3802
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0297 0.4209 1
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.029 0.4098 0.9736
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0263 0.0625
Plasmodium vivax lactate dehydrogenase 0.0644 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0814 0.1935
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0263 0.0263
Leishmania major cytosolic malate dehydrogenase 0.0297 0.4209 0.4209
Schistosoma mansoni L-lactate dehydrogenase 0.0644 1 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.0814 0.0814
Trichomonas vaginalis malate dehydrogenase, putative 0.0297 0.4209 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0297 0.4209 1
Toxoplasma gondii malate dehydrogenase MDH 0.0644 1 1
Echinococcus granulosus lactate dehydrogenase a 0.0644 1 1

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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