Detailed information for compound 61699

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.575 | Formula: C21H33FN4O4S
  • H donors: 2 H acceptors: 3 LogP: 3.31 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C[C@H](NC(=O)[C@H](C(C)C)NS(=O)(=O)c1ccc(cc1)F)/C=N/N1CCOCC1)C
  • InChi: 1S/C21H33FN4O4S/c1-15(2)13-18(14-23-26-9-11-30-12-10-26)24-21(27)20(16(3)4)25-31(28,29)19-7-5-17(22)6-8-19/h5-8,14-16,18,20,25H,9-13H2,1-4H3,(H,24,27)/b23-14+/t18-,20-/m0/s1
  • InChiKey: NGFKOMHSHVCOKM-BWJMPLKHSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa Calpain 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Calpain-1 catalytic subunit, putative Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis calpain family protein 1, d Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus granulosus family C2 unassigned peptidase C02 family Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma japonicum Calpain-A, putative Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus granulosus calpain A Get druggable targets OG5_127139 All targets in OG5_127139
Brugia malayi calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Brugia malayi calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis calpain A Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma japonicum ko:K08585 calpain, invertebrate, putative Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Onchocerca volvulus Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis hypothetical protein Calpain 1   714 aa 716 aa 33.1 %
Schistosoma mansoni calpain (C02 family) Calpain 1   714 aa 684 aa 31.0 %
Echinococcus granulosus calpain A Calpain 1   714 aa 753 aa 31.5 %
Echinococcus granulosus calpain Calpain 1   714 aa 695 aa 38.6 %
Schistosoma japonicum Calpain-9, putative Calpain 1   714 aa 671 aa 33.8 %
Echinococcus multilocularis calpain Calpain 1   714 aa 695 aa 38.6 %
Schistosoma mansoni calpain C (C02 family) Calpain 1   714 aa 715 aa 33.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis purine nucleoside phosphorylase 0.0737 0.7874 0.7874
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0192 0.1857 1
Trypanosoma cruzi trypanothione reductase, putative 0.0265 0.2657 1
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.093 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.093 1 1
Loa Loa (eye worm) uridine phosphorylase 0.0192 0.1857 0.2359
Echinococcus granulosus uridine phosphorylase 1 0.0192 0.1857 0.1857
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0092 0.0745 0.0745
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.1857 0.1857
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0092 0.0745 0.0745
Leishmania major methylthioadenosine phosphorylase, putative 0.0192 0.1857 0.6991
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0092 0.0745 0.2803
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.0339 0.0339
Brugia malayi calpain family protein 1 0.0053 0.0312 0.0312
Giardia lamblia UPL-1 0.0192 0.1857 0.1857
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.093 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0265 0.2657 0.3374
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0092 0.0745 0.2803
Loa Loa (eye worm) hypothetical protein 0.0033 0.0093 0.0118
Schistosoma mansoni methylthioadenosine phosphorylase 0.0192 0.1857 0.1857
Entamoeba histolytica hypothetical protein 0.0192 0.1857 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0192 0.1857 1
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0192 0.1857 0.6991
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0192 0.1857 0.2359
Echinococcus multilocularis purine nucleoside phosphorylase 0.093 1 1
Treponema pallidum pfs protein (pfs) 0.0192 0.1857 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0092 0.0745 0.2803
Echinococcus granulosus purine nucleoside phosphorylase 0.093 1 1
Plasmodium falciparum purine nucleoside phosphorylase 0.0192 0.1857 0.6991
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0092 0.0745 0.0745
Loa Loa (eye worm) calpain family protein 1 0.0039 0.0159 0.0202
Plasmodium vivax glutathione reductase, putative 0.0265 0.2657 1
Trypanosoma cruzi trypanothione reductase, putative 0.0092 0.0745 0.2803
Trichomonas vaginalis conserved hypothetical protein 0.0192 0.1857 0.1857
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0053 0.0312 0.0312
Echinococcus granulosus purine nucleoside phosphorylase 0.093 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0192 0.1857 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.093 1 1
Onchocerca volvulus 0.0033 0.0093 0.0093
Schistosoma mansoni methylthioadenosine phosphorylase 0.0192 0.1857 0.1857
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0092 0.0745 0.2803
Loa Loa (eye worm) hypothetical protein 0.0737 0.7874 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.093 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0192 0.1857 0.1857
Plasmodium falciparum thioredoxin reductase 0.0092 0.0745 0.2803
Toxoplasma gondii Purine nucleoside phosphorylase 0.0192 0.1857 0.6991
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0092 0.0745 0.0745
Echinococcus multilocularis uridine phosphorylase 1 0.0192 0.1857 0.1857
Echinococcus multilocularis purine nucleoside phosphorylase 0.093 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0192 0.1857 0.1857
Trypanosoma brucei trypanothione reductase 0.0265 0.2657 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0192 0.1857 0.1857
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0192 0.1857 0.1857
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0092 0.0745 0.0745
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0092 0.0745 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0092 0.0745 0.2803
Echinococcus multilocularis purine nucleoside phosphorylase 0.0737 0.7874 0.7874
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.0737 0.7874 0.7874
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.093 1 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0092 0.0745 0.2803
Echinococcus multilocularis purine nucleoside phosphorylase 0.093 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.093 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0192 0.1857 0.1857
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0092 0.0745 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0192 0.1857 0.1857
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0092 0.0745 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0092 0.0745 0.0745
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0192 0.1857 0.1857
Giardia lamblia NADH oxidase lateral transfer candidate 0.0092 0.0745 0.0745
Chlamydia trachomatis AMP nucleosidase 0.0192 0.1857 1
Brugia malayi glutathione reductase 0.0265 0.2657 0.2657
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.093 1 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0092 0.0745 0.2803
Trypanosoma brucei uridine phosphorylase 0.0192 0.1857 0.6991
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0092 0.0745 0.2803
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0055 0.0339 0.0339
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0192 0.1857 0.6991
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0192 0.1857 1
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.093 1 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0092 0.0745 0.2803
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0055 0.0339 0.0339
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0192 0.1857 0.6991
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0092 0.0745 0.0745
Echinococcus granulosus purine nucleoside phosphorylase 0.093 1 1
Leishmania major trypanothione reductase 0.0265 0.2657 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0159 0.0202
Echinococcus granulosus purine nucleoside phosphorylase 0.093 1 1
Plasmodium falciparum glutathione reductase 0.0092 0.0745 0.2803
Echinococcus multilocularis calpain family protein 1, d 0.0039 0.0159 0.0159
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0092 0.0745 0.2803
Mycobacterium tuberculosis Probable oxidoreductase 0.0092 0.0745 0.0745
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0092 0.0745 0.2803
Leishmania major nucleoside phosphorylase-like protein 0.0192 0.1857 0.6991
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0192 0.1857 0.6991
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0192 0.1857 0.6991
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0092 0.0745 0.0745
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0092 0.0745 0.2803
Loa Loa (eye worm) hypothetical protein 0.0053 0.0312 0.0397
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0092 0.0745 0.2803
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0192 0.1857 0.1857
Plasmodium falciparum glutathione reductase 0.0265 0.2657 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0092 0.0745 0.0745
Brugia malayi Thioredoxin reductase 0.0265 0.2657 0.2657
Toxoplasma gondii phosphorylase family protein 0.0192 0.1857 0.6991
Schistosoma mansoni purine nucleoside phosphorylase 0.093 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.093 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0265 0.2657 0.2657
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.0192 0.1857 0.1857
Schistosoma mansoni uridine phosphorylase 0.0192 0.1857 0.1857
Echinococcus granulosus purine nucleoside phosphorylase 0.093 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0265 0.2657 0.2657
Brugia malayi MTAP 0.0192 0.1857 0.1857
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0092 0.0745 0.2803
Plasmodium vivax thioredoxin reductase, putative 0.0265 0.2657 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0192 0.1857 0.6991
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0092 0.0745 0.0745
Echinococcus granulosus calpain A 0.0055 0.0339 0.0339
Loa Loa (eye worm) calpain family protein 1 0.0053 0.0312 0.0397
Plasmodium falciparum thioredoxin reductase 0.0265 0.2657 1
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.0192 0.1857 0.1857
Schistosoma mansoni uridine phosphorylase 0.0192 0.1857 0.1857
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0192 0.1857 0.1857
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0092 0.0745 0.2803
Trichomonas vaginalis conserved hypothetical protein 0.0192 0.1857 0.1857
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0067 0.0476 0.0476
Mycobacterium ulcerans purine nucleoside phosphorylase 0.093 1 1
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0092 0.0745 0.2803
Trichomonas vaginalis glutathione reductase, putative 0.0092 0.0745 0.0745
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0067 0.0476 0.0476
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0092 0.0745 0.2803
Loa Loa (eye worm) glutathione reductase 0.0265 0.2657 0.3374
Echinococcus granulosus purine nucleoside phosphorylase 0.093 1 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0246 0.0313
Echinococcus granulosus methylthioadenosine phosphorylase 0.0192 0.1857 0.1857
Brugia malayi uridine phosphorylase family protein 0.0192 0.1857 0.1857
Echinococcus multilocularis calpain A 0.0055 0.0339 0.0339
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0092 0.0745 0.2803
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.0339 0.0339
Toxoplasma gondii NADPH-glutathione reductase 0.0092 0.0745 0.2803
Brugia malayi calpain family protein 1 0.0053 0.0312 0.0312
Trichomonas vaginalis mercuric reductase, putative 0.0092 0.0745 0.0745
Echinococcus multilocularis thioredoxin glutathione reductase 0.0265 0.2657 0.2657
Toxoplasma gondii thioredoxin reductase 0.0265 0.2657 1
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0192 0.1857 1
Treponema pallidum NADH oxidase 0.0092 0.0745 0.401
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0192 0.1857 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0192 0.1857 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.093 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0192 0.1857 0.1857
Mycobacterium leprae probable uridine phosphorylase 0.0192 0.1857 0.1857
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0092 0.0745 0.401
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0092 0.0745 0.0745
Treponema pallidum uridine phosphorylase (udp) 0.0192 0.1857 1
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0092 0.0745 0.2803
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0092 0.0745 0.2803
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0192 0.1857 0.1857
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.0192 0.1857 0.1857
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0192 0.1857 0.6991
Toxoplasma gondii phosphorylase family protein 0.0192 0.1857 0.6991
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0192 0.1857 0.1857

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.79 uM Tested for inhibitory activity against porcine erythrocyte Mu-calpain ChEMBL. 12039572
IC50 (binding) = 0.79 uM Tested for inhibitory activity against porcine erythrocyte Mu-calpain ChEMBL. 12039572
Solubility (ADMET) = 0.0582 mg ml-1 Water solubility was determined at pH 7 ChEMBL. 12039572
Solubility (ADMET) = 0.0608 mg ml-1 Water solubility was determined at pH 6 ChEMBL. 12039572
Solubility (ADMET) = 0.0633 mg ml-1 Water solubility was determined at pH 5 ChEMBL. 12039572
Solubility (ADMET) = 0.0673 mg ml-1 Water solubility was determined at pH 4 ChEMBL. 12039572

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

1 literature reference was collected for this gene.

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