Detailed information for compound 1697708

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 732.846 | Formula: C35H32N4O8S3
  • H donors: 2 H acceptors: 6 LogP: 5.2 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: C#CCN(S(=O)(=O)c1ccc(cc1)C)C[C@H]1[C@H](OC(=O)Nc2cccs2)[C@H](OC(=O)Nc2cccs2)C[C@@H]2[C@H]1C(=O)N(C2=O)c1ccccc1
  • InChi: 1S/C35H32N4O8S3/c1-3-17-38(50(44,45)24-15-13-22(2)14-16-24)21-26-30-25(32(40)39(33(30)41)23-9-5-4-6-10-23)20-27(46-34(42)36-28-11-7-18-48-28)31(26)47-35(43)37-29-12-8-19-49-29/h1,4-16,18-19,25-27,30-31H,17,20-21H2,2H3,(H,36,42)(H,37,43)/t25-,26-,27-,30-,31+/m1/s1
  • InChiKey: LOSQDKXYESZWLQ-JIWVNYOOSA-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
Staphylococcus aureus (strain N315) Probable nicotinate-nucleotide adenylyltransferase Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Theileria parva hypothetical protein, conserved Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium yoelii Predicted nucleotidyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Babesia bovis cytidylyltransferase family protein Get druggable targets OG5_131883 All targets in OG5_131883
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium berghei nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium knowlesi nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase Get druggable targets OG5_131883 All targets in OG5_131883
Treponema pallidum hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica NMN adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 204 aa 24.5 %
Trypanosoma brucei variant surface glycoprotein (VSG, atypical), putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 171 aa 20.5 %
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 210 aa 23.8 %
Trypanosoma cruzi hypothetical protein, conserved Probable nicotinate-nucleotide adenylyltransferase   189 aa 200 aa 20.5 %
Trypanosoma cruzi hypothetical protein, conserved Probable nicotinate-nucleotide adenylyltransferase   189 aa 200 aa 21.0 %
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase Probable nicotinate-nucleotide adenylyltransferase   189 aa 247 aa 20.6 %
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 205 aa 19.0 %
Plasmodium knowlesi cytoskeleton associated protein, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 170 aa 23.5 %
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase Probable nicotinate-nucleotide adenylyltransferase   189 aa 153 aa 24.2 %
Entamoeba histolytica nicotinamide nucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 204 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni choline-phosphate cytidylyltransferase 0.0004 0 0.5
Trypanosoma brucei phosphopantetheine adenylyltransferase, putative 0.0004 0 0.5
Echinococcus granulosus bifunctional coenzyme A synthase 0.0004 0 0.5
Schistosoma mansoni nicotinamide mononucleotide adenylyltransferase 0.0004 0 0.5
Echinococcus multilocularis choline phosphate cytidylyltransferase B 0.0004 0 0.5
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase 0.0004 0 0.5
Echinococcus granulosus choline phosphate cytidylyltransferase B 0.0004 0 0.5
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative 0.0004 0 0.5
Trichomonas vaginalis ethanolamine-phosphate cytidylyltransferase, putative 0.0004 0 0.5
Entamoeba histolytica NMN adenylyltransferase, putative 0.0004 0 0.5
Loa Loa (eye worm) cytidylyltransferase 0.0004 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0004 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0004 0 0.5
Onchocerca volvulus Nicotinamide mononucleotide adenylyltransferase 2 homolog 0.0004 0 0.5
Leishmania major cholinephosphate cytidylyltransferase A, putative 0.0004 0 0.5
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0345 1 1
Echinococcus granulosus Rossmann alpha beta alpha sandwich fold 0.0004 0 0.5
Echinococcus multilocularis Rossmann alpha beta alpha sandwich fold 0.0004 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0004 0 0.5
Brugia malayi Cytidylyltransferase family protein 0.0004 0 0.5
Wolbachia endosymbiont of Brugia malayi phosphopantetheine adenylyltransferase 0.0004 0 0.5
Trypanosoma cruzi cholinephosphate cytidylyltransferase A, putative 0.0004 0 0.5
Trypanosoma cruzi ethanolamine-phosphate cytidylyltransferase 0.0004 0 0.5
Leishmania major ethanolamine-phosphate cytidylyltransferase, putative 0.0004 0 0.5
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0345 1 1
Loa Loa (eye worm) hypothetical protein 0.0004 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0004 0 0.5
Trypanosoma cruzi cytidylyltransferase, putative 0.0004 0 0.5
Entamoeba histolytica phospholipid cytidylyltransferase, putative 0.0004 0 0.5
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase 0.0004 0 0.5
Brugia malayi Chain A, Crystal Structure Of NmnNAMN ADENYLYLTRANSFERASE COMPLEXED With Nad. 0.0004 0 0.5
Treponema pallidum hypothetical protein 0.0345 1 1
Schistosoma mansoni dephospho-CoA related kinases 0.0004 0 0.5
Giardia lamblia Hypothetical protein 0.0004 0 0.5
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0345 1 1
Echinococcus granulosus nicotinamide mononucleotide adenylyltransferase 0.0004 0 0.5
Brugia malayi Putative choline-phosphate cytidylyltransferase, putative 0.0004 0 0.5
Entamoeba histolytica phospholipid cytidylyltransferase, putative 0.0004 0 0.5
Entamoeba histolytica cytidylyltransferase, putative 0.0004 0 0.5
Loa Loa (eye worm) ethanolamine-phosphate cytidylyltransferase 0.0004 0 0.5
Trichomonas vaginalis Phosphopantetheine adenylyltransferase, putative 0.0004 0 0.5
Toxoplasma gondii cholinephosphate cytidylyltransferase 0.0004 0 0.5
Leishmania major hypothetical protein, conserved 0.0004 0 0.5
Loa Loa (eye worm) cholinephosphate cytidylyl transferase B2 0.0004 0 0.5
Echinococcus multilocularis nicotinamide mononucleotide adenylyltransferase 0.0004 0 0.5
Onchocerca volvulus Nicotinamide mononucleotide adenylyltransferase 2 homolog 0.0004 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0004 0 0.5
Leishmania major hypothetical protein, conserved 0.0004 0 0.5
Trypanosoma cruzi cholinephosphate cytidylyltransferase A, putative 0.0004 0 0.5
Schistosoma mansoni ethanolamine-phosphate cytidylyltransferase 0.0004 0 0.5
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0345 1 1
Trypanosoma cruzi cytidylyltransferase, putative 0.0004 0 0.5
Brugia malayi dephospho-CoA kinase family protein 0.0004 0 0.5
Trypanosoma brucei nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0004 0 0.5
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative 0.0004 0 0.5
Trypanosoma brucei ethanolamine-phosphate cytidylyltransferase 0.0004 0 0.5
Echinococcus multilocularis bifunctional coenzyme A synthase 0.0004 0 0.5
Entamoeba histolytica phosphopantetheine adenylyltransferase, putative 0.0004 0 0.5
Toxoplasma gondii Phosphoethanolamine-cytidyltransferase 0.0004 0 0.5
Leishmania major hypothetical protein, conserved 0.0004 0 0.5
Trypanosoma brucei cholinephosphate cytidylyltransferase A, putative 0.0004 0 0.5
Brugia malayi ethanolamine-phosphate cytidylyltransferase 0.0004 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0004 0 0.5
Entamoeba histolytica nicotinamide nucleotide adenylyltransferase, putative 0.0004 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 19.9 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 34.5 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.3981 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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