Detailed information for compound 187010

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 658.805 | Formula: C33H46N4O8S
  • H donors: 4 H acceptors: 8 LogP: 1.97 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C[C@H](C(=O)NC(C(=O)CNS(=O)(=O)CC12CCC(C1(C)C)CC2=O)CC(=O)O)C(C)C)NCCc1cn(c2c1cccc2)C
  • InChi: 1S/C33H46N4O8S/c1-20(2)24(15-29(40)34-13-11-21-18-37(5)26-9-7-6-8-23(21)26)31(43)36-25(16-30(41)42)27(38)17-35-46(44,45)19-33-12-10-22(14-28(33)39)32(33,3)4/h6-9,18,20,22,24-25,35H,10-17,19H2,1-5H3,(H,34,40)(H,36,43)(H,41,42)/t22?,24-,25?,33?/m0/s1
  • InChiKey: YVDYEVYYQUUDIS-KEIFZSFTSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens caspase 1, apoptosis-related cysteine peptidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus caspase 8 caspase 1, apoptosis-related cysteine peptidase 383 aa 312 aa 26.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.8547 0.9829 0.9828
Brugia malayi UBASH3A protein homolog 0.0147 0.0048 1
Mycobacterium ulcerans hypothetical protein 0.0147 0.0048 0.0083
Trichomonas vaginalis amylase, putative 0.0237 0.0153 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3709 0.4197 0.4169
Schistosoma mansoni phosphoglycerate mutase 0.0147 0.0048 0.0048
Mycobacterium leprae conserved hypothetical protein 0.0147 0.0048 0.5
Mycobacterium tuberculosis Conserved protein 0.0147 0.0048 1
Plasmodium falciparum phosphoglycerate mutase, putative 0.0147 0.0048 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.8547 0.9829 0.9828
Trichomonas vaginalis alpha-amylase, putative 0.0211 0.0123 0.8032
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.5131 0.5852 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.8693 1 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.0048 0.0048
Schistosoma mansoni 6-phosphofructokinase 0.8693 1 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0147 0.0048 0.3145
Schistosoma mansoni hypothetical protein 0.0147 0.0048 0.0048
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0147 0.0048 0.0048
Echinococcus multilocularis phosphoglycerate mutase 0.0147 0.0048 0.0048
Toxoplasma gondii phosphoglycerate mutase family protein 0.0147 0.0048 1
Mycobacterium ulcerans phosphohistidine phosphatase SixA 0.0147 0.0048 0.0083
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0147 0.0048 0.3145
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3709 0.4197 0.4169
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0147 0.0048 0.0048
Mycobacterium ulcerans bifunctional RNase H/acid phosphatase 0.0147 0.0048 0.0083
Plasmodium vivax phosphoglycerate mutase, putative 0.0147 0.0048 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.8693 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0237 0.0153 1
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0147 0.0048 1
Echinococcus multilocularis phosphoglycerate mutase 0.0147 0.0048 0.0048
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.8693 1 1
Loa Loa (eye worm) hypothetical protein 0.8693 1 1
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0147 0.0048 1
Schistosoma mansoni hypothetical protein 0.0147 0.0048 0.0048
Mycobacterium ulcerans hypothetical protein 0.5131 0.5852 1
Mycobacterium leprae conserved hypothetical protein 0.0147 0.0048 0.5
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0147 0.0048 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0147 0.0048 1
Schistosoma mansoni phosphoglycerate mutase 0.0147 0.0048 0.0048
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.5131 0.5852 1
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0147 0.0048 1
Schistosoma mansoni hypothetical protein 0.0147 0.0048 0.0048
Echinococcus multilocularis phosphoglycerate mutase 0.0147 0.0048 0.0048
Mycobacterium ulcerans hypothetical protein 0.0147 0.0048 0.0083
Trichomonas vaginalis amylase, putative 0.0237 0.0153 1
Mycobacterium leprae conserved hypothetical protein 0.0147 0.0048 0.5
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0147 0.0048 0.0048
Trichomonas vaginalis conserved hypothetical protein 0.0147 0.0048 0.3145
Echinococcus multilocularis phosphoglycerate mutase 0.0147 0.0048 0.0048
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0147 0.0048 0.5
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0147 0.0048 1
Toxoplasma gondii phosphoglycerate mutase family protein 0.0147 0.0048 1
Mycobacterium ulcerans hydrolase MutT1 0.0147 0.0048 0.0083
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.8693 1 1
Plasmodium falciparum phosphoglucomutase-2 0.0147 0.0048 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0147 0.0048 0.5
Echinococcus granulosus phosphoglycerate mutase 0.0147 0.0048 0.0048
Echinococcus granulosus phosphoglycerate mutase 0.0147 0.0048 0.0048
Mycobacterium leprae probable isochorismate synthase EntC 0.0147 0.0048 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3709 0.4197 0.4169
Toxoplasma gondii phosphoglycerate mutase 0.0147 0.0048 1
Trichomonas vaginalis alpha-amylase, putative 0.0237 0.0153 1
Entamoeba histolytica alpha-amylase family protein 0.0237 0.0153 0.0262
Treponema pallidum phosphoglyceromutase 0.0147 0.0048 0.5
Giardia lamblia Hypothetical protein 0.5131 0.5852 1
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0147 0.0048 1
Brugia malayi phosphoglycerate mutase family protein 0.0147 0.0048 1
Mycobacterium tuberculosis Conserved protein 0.0147 0.0048 1
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0147 0.0048 1
Entamoeba histolytica alpha-amylase family protein 0.0237 0.0153 0.0262
Schistosoma mansoni hypothetical protein 0.0147 0.0048 0.0048
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0147 0.0048 0.0083
Loa Loa (eye worm) phosphoglycerate mutase 0.0147 0.0048 0.0048
Giardia lamblia Hypothetical protein 0.5131 0.5852 1
Echinococcus multilocularis phosphoglycerate mutase 0.0147 0.0048 0.0048
Onchocerca volvulus 0.8693 1 1
Echinococcus multilocularis phosphoglycerate mutase 0.0147 0.0048 0.0048
Trichomonas vaginalis conserved hypothetical protein 0.0147 0.0048 0.3145
Brugia malayi phosphoglycerate mutase family protein 0.0147 0.0048 1
Mycobacterium ulcerans lipoprotein LpqD 0.0147 0.0048 0.0083
Loa Loa (eye worm) hypothetical protein 0.0147 0.0048 0.0048
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0147 0.0048 0.3145
Loa Loa (eye worm) hypothetical protein 0.0147 0.0048 0.0048
Loa Loa (eye worm) hypothetical protein 0.4984 0.5681 0.5681
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0147 0.0048 0.3145
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.8693 1 1
Mycobacterium leprae Possible phosphoglycerate mutase 0.0147 0.0048 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0147 0.0048 0.5
Mycobacterium ulcerans acid phosphatase 0.0147 0.0048 0.0083
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0147 0.0048 1
Echinococcus granulosus phosphoglycerate mutase 0.0147 0.0048 0.0048
Toxoplasma gondii phosphoglycerate mutase family protein 0.0147 0.0048 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.0048 0.0048
Mycobacterium tuberculosis Conserved hypothetical protein 0.0147 0.0048 1
Mycobacterium ulcerans phosphoglyceromutase 0.0147 0.0048 0.0083
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.3709 0.4197 0.4169
Schistosoma mansoni hypothetical protein 0.0147 0.0048 0.0048
Trichomonas vaginalis alpha-amylase, putative 0.0237 0.0153 1
Loa Loa (eye worm) hypothetical protein 0.8547 0.9829 0.9829
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0147 0.0048 0.3145
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0147 0.0048 0.0083
Echinococcus granulosus phosphoglycerate mutase 0.0147 0.0048 0.0048
Echinococcus granulosus phosphoglycerate mutase 0.0147 0.0048 0.0048
Trichomonas vaginalis alpha-amylase, putative 0.0237 0.0153 1
Plasmodium vivax phosphoglucomutase-2, putative 0.0147 0.0048 0.5
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0147 0.0048 1
Schistosoma mansoni hypothetical protein 0.0147 0.0048 0.0048
Entamoeba histolytica phosphoglycerate mutase family protein. putative 0.0147 0.0048 0.0083
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.8547 0.9829 0.9828
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0147 0.0048 0.0048
Mycobacterium ulcerans phosphoglycerate mutase 0.0147 0.0048 0.0083
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.8547 0.9829 0.9828
Mycobacterium ulcerans phosphoglycerate mutase 0.0147 0.0048 0.0083

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0004 uM Compound was evaluated for the inhibitory activity against caspase-1 ChEMBL. 10978183
IC50 (binding) = 0.0004 uM Compound was evaluated for the inhibitory activity against caspase-1 ChEMBL. 10978183
ND (binding) 0 Evaluated for kinetic dissociation constant (kon) for the inhibition of caspase-1;ND means no data ChEMBL. 10978183
pKa (binding) Evaluated for kinetic dissociation constant (kon) for the inhibition of caspase-1;ND means no data ChEMBL. 10978183

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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