Detailed information for compound 1832552

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.533 | Formula: C25H24N2O5S
  • H donors: 2 H acceptors: 3 LogP: 3.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)C1NC(=O)NC(=C1c1ccccc1)c1ccc(cc1)S(=O)(=O)C)OC
  • InChi: 1S/C25H24N2O5S/c1-31-18-11-14-21(32-2)20(15-18)24-22(16-7-5-4-6-8-16)23(26-25(28)27-24)17-9-12-19(13-10-17)33(3,29)30/h4-15,24H,1-3H3,(H2,26,27,28)
  • InChiKey: MXNLRRAWQYHIRK-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
Mycobacterium ulcerans homoserine kinase 0.0066 0.1236 0.2026
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0227 0.0169
Brugia malayi hypothetical protein 0.0169 0.449 0.689
Toxoplasma gondii GHMP kinase, N-terminal domain-containing protein 0.01 0.2307 1
Plasmodium vivax SET domain protein, putative 0.0033 0.0227 1
Schistosoma mansoni importin beta-1 0.0032 0.0192 0.0142
Leishmania major phosphomevalonate kinase protein, putative 0.0066 0.1236 0.2094
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0227 0.0178
Toxoplasma gondii GHMP kinase, putative 0.0066 0.1236 0.4934
Echinococcus granulosus importin subunit beta 1 0.0032 0.0192 0.0142
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0192 0.0394
Onchocerca volvulus 0.0266 0.7506 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0227 0.0178
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0227 0.0178
Trypanosoma cruzi mevalonate-diphosphate decarboxylase, putative 0.0028 0.005 0.0085
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.005 0.0067
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0233 0.6495 0.6477
Trichomonas vaginalis galactokinase, putative 0.01 0.2307 0.3074
Giardia lamblia Mevalonate kinase 0.0066 0.1236 1
Echinococcus multilocularis galactokinase 0.0214 0.59 0.5879
Brugia malayi Pre-SET motif family protein 0.0233 0.6495 1
Onchocerca volvulus 0.0033 0.0227 0.0238
Trypanosoma brucei homoserine kinase 0.0066 0.1236 0.33
Leishmania major fucose kinase, putative 0.0028 0.005 0.0085
Brugia malayi Pre-SET motif family protein 0.0033 0.0227 0.0275
Trypanosoma cruzi galactokinase-like protein, putative 0.0187 0.5027 0.8521
Brugia malayi mevalonate kinase family protein 0.0066 0.1236 0.1839
Mycobacterium ulcerans mevalonate kinase, Erg12 0.0066 0.1236 0.2026
Trypanosoma brucei phosphomevalonate kinase protein, putative 0.0066 0.1236 0.33
Trypanosoma cruzi homoserine kinase 0.0066 0.1236 0.2094
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0227 0.0178
Echinococcus multilocularis importin subunit beta 1 0.0032 0.0192 0.0142
Leishmania major mevalonate kinase, putative 0.0066 0.1236 0.2094
Trichomonas vaginalis galactokinase, putative 0.01 0.2307 0.3074
Brugia malayi galactokinase family protein 0.01 0.2307 0.3502
Trypanosoma cruzi galactokinase, putative 0.0187 0.5027 0.8521
Schistosoma mansoni mevalonate kinase 0.0066 0.1236 0.1191
Trichomonas vaginalis galactokinase, putative 0.0038 0.0363 0.0484
Trichomonas vaginalis diphosphomevalonate decarboxylase, putative 0.0028 0.005 0.0067
Echinococcus granulosus galactokinase 0.0214 0.59 0.5879
Leishmania major fucose kinase, putative 0.0028 0.005 0.0085
Chlamydia trachomatis 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0028 0.005 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0189 0.0139
Trypanosoma cruzi fucose kinase, putative 0.0038 0.0363 0.0616
Treponema pallidum galactokinase 0.0187 0.5027 1
Mycobacterium tuberculosis Probable galactokinase GalK (galactose kinase) 0.0214 0.59 1
Echinococcus multilocularis Mevalonate galactokinase 0.0066 0.1236 0.1191
Trypanosoma cruzi galactokinase, putative 0.0214 0.59 1
Echinococcus multilocularis N acetylgalactosamine kinase 0.01 0.2307 0.2268
Trypanosoma cruzi mevalonate-diphosphate decarboxylase, putative 0.0028 0.005 0.0085
Leishmania major galactokinase-like protein 0.0214 0.59 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0227 0.0178
Trypanosoma cruzi galactokinase, putative 0.0214 0.59 1
Mycobacterium leprae Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0066 0.1236 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0227 0.0178
Echinococcus granulosus N acetylgalactosamine kinase 0.01 0.2307 0.2268
Loa Loa (eye worm) hypothetical protein 0.0066 0.1236 0.1191
Trypanosoma cruzi phosphomevalonate kinase protein, putative 0.0028 0.005 0.0085
Wolbachia endosymbiont of Brugia malayi 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0066 0.1236 0.5
Trichomonas vaginalis galactokinase, putative 0.01 0.2307 0.3074
Mycobacterium ulcerans galactokinase 0.0214 0.59 1
Echinococcus granulosus Mevalonate galactokinase 0.0066 0.1236 0.1191
Onchocerca volvulus 0.0169 0.449 0.5956
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0227 0.0178
Trypanosoma brucei mevalonate kinase, putative 0.0066 0.1236 0.33
Brugia malayi Importin beta-1 subunit 0.0032 0.0192 0.0219
Trypanosoma cruzi mevalonate kinase, putative 0.0066 0.1236 0.2094
Entamoeba histolytica galactokinase, putative 0.0214 0.59 1
Mycobacterium ulcerans phosphomevalonate kinase 0.0066 0.1236 0.2026
Trypanosoma brucei galactokinase-like protein, putative 0.0142 0.3643 1
Mycobacterium ulcerans 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0066 0.1236 0.2026
Leishmania major homoserine kinase, putative 0.0066 0.1236 0.2094
Trypanosoma cruzi fucose kinase, putative 0.0038 0.0363 0.0616
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0227 0.0178
Trypanosoma cruzi phosphomevalonate kinase protein, putative 0.0028 0.005 0.0085
Mycobacterium tuberculosis Possible D-alpha-D-heptose-7-phosphate kinase HddA 0.0066 0.1236 0.2026
Loa Loa (eye worm) hypothetical protein 0.0032 0.0192 0.0142
Plasmodium falciparum importin beta, putative 0.0032 0.0192 0.5
Trichomonas vaginalis set domain proteins, putative 0.0266 0.7506 1
Schistosoma mansoni galactokinase 0.01 0.2307 0.2268
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0192 0.0394
Trichomonas vaginalis galactokinase, putative 0.01 0.2307 0.3074
Loa Loa (eye worm) galactokinase 0.01 0.2307 0.2268
Leishmania major mevalonate-diphosphate decarboxylase, putative 0.0028 0.005 0.0085
Loa Loa (eye worm) hypothetical protein 0.0169 0.449 0.4463
Brugia malayi RNA, U transporter 1 0.0092 0.2061 0.312
Trypanosoma cruzi homoserine kinase 0.0066 0.1236 0.2094
Trichomonas vaginalis mevalonate kinase, putative 0.0028 0.005 0.0067
Trichomonas vaginalis galactokinase, putative 0.0028 0.005 0.0067

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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