Detailed information for compound 283841

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 610.632 | Formula: C30H30N2O10S
  • H donors: 0 H acceptors: 5 LogP: 3.63 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)OCC1OC(SC2=N/C(=C\c3ccccc3)/C(=O)N2c2ccccc2)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C
  • InChi: 1S/C30H30N2O10S/c1-17(33)38-16-24-25(39-18(2)34)26(40-19(3)35)27(41-20(4)36)29(42-24)43-30-31-23(15-21-11-7-5-8-12-21)28(37)32(30)22-13-9-6-10-14-22/h5-15,24-27,29H,16H2,1-4H3/b23-15-
  • InChiKey: AKCZYLVRRRRJPS-HAHDFKILSA-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 conserved hypothetical protein 0.0769 0.4569 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.012 0.1814
Echinococcus granulosus dna polymerase kappa 0.004 0.012 0.1201
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0288 0.1634 1
Treponema pallidum fructose-bisphosphate aldolase 0.0288 0.1634 0.1622
Treponema pallidum penicillin-binding protein (pbp-1) 0.1657 1 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0141 0.0733 0.123
Trichomonas vaginalis glutaminase, putative 0.0269 0.152 0.3145
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0112 0.056 0.3459
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0116 0.0584 0.87
Chlamydia trachomatis transglycolase/transpeptidase 0.0751 0.4461 0.4453
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0053 0.0107
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0239 0.1334 0.2276
Loa Loa (eye worm) glutaminase 0.0269 0.152 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0112 0.056 0.8305
Brugia malayi polk-prov protein 0.0031 0.006 0.0051
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.1634 0.3401
Treponema pallidum penicillin-binding protein (pbp-2) 0.0769 0.4569 0.4562
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0129 0.0664 0.4165
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.1634 0.3401
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0447 0.2606 0.4431
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.012 0.1814
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.1634 0.3401
Echinococcus multilocularis L aminoadipate semialdehyde 0.0082 0.0374 0.5254
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.012 0.1814
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.012 0.1814
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0112 0.056 0.844
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0112 0.056 0.0956
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.1634 0.3401
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0304 0.1728 0.1997
Leishmania major phosphopantetheinyl transferase-like protein 0.0023 0.0014 0.021
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0129 0.0664 0.4165
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.006 0.0909
Onchocerca volvulus 0.0234 0.13 1
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0014 0.5
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0023 0.0014 0.0024
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0082 0.0374 0.2188
Mycobacterium ulcerans DNA polymerase IV 0.004 0.012 0.0124
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0129 0.0664 0.4012
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.012 0.1814
Treponema pallidum penicillin-binding protein (pbp-3) 0.1428 0.8598 0.8596
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0769 0.4569 0.5307
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0304 0.1728 0.2947
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0769 0.4569 0.7789
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.012 0.1814
Trypanosoma brucei hypothetical protein, conserved 0.0023 0.0014 0.021
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0304 0.1728 0.2931
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.012 0.1814
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0129 0.0664 1
Onchocerca volvulus 0.0082 0.0374 0.2574
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.098 0.5863 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0288 0.1634 1
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1428 0.8598 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.006 0.0909
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0053 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0205 0.1127 0.7321
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0082 0.0374 0.2188
Trypanosoma brucei unspecified product 0.0034 0.0081 0.1216
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1657 1 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0116 0.0584 0.8686
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.1634 0.3401
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0129 0.0664 1
Loa Loa (eye worm) glutaminase 2 0.0269 0.152 1
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.098 0.5863 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.012 0.1814
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0112 0.056 0.8323
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0529 0.3108 0.3605
Trichomonas vaginalis set domain proteins, putative 0.0234 0.13 0.2651
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0129 0.0664 0.4165
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.012 0.1814
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0105 0.0514 0.3143
Schistosoma mansoni lipoxygenase 0.0116 0.0584 0.3617
Schistosoma mansoni glutaminase 0.0269 0.152 1
Mycobacterium ulcerans DNA polymerase IV 0.004 0.012 0.0124
Brugia malayi glutaminase DH11.1 0.0269 0.152 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0129 0.0664 1
Plasmodium vivax SET domain protein, putative 0.0029 0.0053 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.1634 0.3401
Schistosoma mansoni lipoxygenase 0.0081 0.037 0.216
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.012 0.1814
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0529 0.3108 0.5301
Loa Loa (eye worm) hypothetical protein 0.0031 0.006 0.0051
Echinococcus granulosus L aminoadipate semialdehyde 0.0082 0.0374 0.5305
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0129 0.0664 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0129 0.0664 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0112 0.056 0.3459
Echinococcus granulosus transcription factor Dp 1 0.0075 0.0331 0.4607
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0112 0.056 0.0636
Loa Loa (eye worm) hypothetical protein 0.0082 0.0374 0.2188
Brugia malayi Pre-SET motif family protein 0.0205 0.1127 0.7321
Giardia lamblia Fructose-bisphosphate aldolase 0.0288 0.1634 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.1634 0.3401
Echinococcus multilocularis transcription factor Dp 1 0.0075 0.0331 0.4549
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0141 0.0733 0.0838
Echinococcus multilocularis dna polymerase kappa 0.004 0.012 0.1106
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0447 0.2606 0.4444
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0112 0.056 0.0636
Mycobacterium ulcerans penicillin-binding protein PbpA 0.098 0.5863 0.6814
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.1634 0.3401
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0529 0.3108 0.529
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.012 0.1814
Mycobacterium ulcerans glutaminase 0.0269 0.152 0.1754
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0129 0.0664 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0141 0.0733 0.125
Trypanosoma brucei DNA polymerase IV, putative 0.0034 0.0081 0.1216

Activities

Activity type Activity value Assay description Source Reference
CD50 (functional) > 100 uM Cytotoxic dose of compound required to reduce the viability of normal uninfected vero cells by 50%. ChEMBL. 8289203
ED50 (functional) > 100 uM Antiviral activity against HSV-1 (Herpes simplex virus) in vero cells ChEMBL. 8289203
ED50 (functional) = 100 uM Antiviral activity against HSV-2 (Herpes simplex virus) in vero cells ChEMBL. 8289203

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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