Detailed information for compound 1777323

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.414 | Formula: C17H17N5O3S
  • H donors: 2 H acceptors: 5 LogP: 0.46 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)c1cnn(c1)C)NCc1cccnc1
  • InChi: 1S/C17H17N5O3S/c1-22-12-16(11-20-22)26(24,25)15-6-4-14(5-7-15)21-17(23)19-10-13-3-2-8-18-9-13/h2-9,11-12H,10H2,1H3,(H2,19,21,23)
  • InChiKey: GTUQQBFBMXKTLL-UHFFFAOYSA-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 nicotinamide phosphoribosyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis nicotinamide phosphoribosyltransferase Get druggable targets OG5_133520 All targets in OG5_133520
Loa Loa (eye worm) pre-B cell enhancing factor Get druggable targets OG5_133520 All targets in OG5_133520
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor Get druggable targets OG5_133520 All targets in OG5_133520
Brugia malayi Pre-B cell enhancing factor precursor Get druggable targets OG5_133520 All targets in OG5_133520
Schistosoma japonicum ko:K03462 nicotinamide phosphoribosyltransferase [EC2.4.2.12], putative Get druggable targets OG5_133520 All targets in OG5_133520
Schistosoma japonicum ko:K03462 nicotinamide phosphoribosyltransferase [EC2.4.2.12], putative Get druggable targets OG5_133520 All targets in OG5_133520
Echinococcus granulosus nicotinamide phosphoribosyltransferase Get druggable targets OG5_133520 All targets in OG5_133520

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
Plasmodium falciparum phd finger protein, putative 0.0206 0.1921 1
Trypanosoma cruzi nicotinate phosphoribosyltransferase, putative 0.0078 0.0268 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0138 0.1054 0.0266
Echinococcus granulosus nicotinamide phosphoribosyltransferase 0.0418 0.4659 0.4189
Schistosoma mansoni enhancer of polycomb 0.0126 0.0889 0.0987
Brugia malayi PHD-finger family protein 0.007 0.0174 0.0042
Toxoplasma gondii PHD-finger domain-containing protein 0.0206 0.1921 1
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB1 0.0078 0.0268 0.5
Schistosoma mansoni phd finger protein 0.0077 0.0268 0.0297
Echinococcus multilocularis enhancer of polycomb 0.0126 0.0889 0.0087
Echinococcus granulosus enhancer of polycomb 0.0126 0.0889 0.0087
Loa Loa (eye worm) hypothetical protein 0.0206 0.1921 0.3834
Loa Loa (eye worm) jmjC domain-containing protein 0.0138 0.1054 0.1931
Giardia lamblia PHD finger protein 15 0.0206 0.1921 0.5
Schistosoma mansoni hypothetical protein 0.0067 0.0135 0.015
Echinococcus multilocularis enhancer of polycomb 0.0126 0.0889 0.0087
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0067 0.0135 0.015
Onchocerca volvulus Alhambra homolog 0.0206 0.1921 1
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.0418 0.4659 0.5176
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0138 0.1054 0.0266
Loa Loa (eye worm) PHD-finger family protein 0.0206 0.1921 0.3834
Trypanosoma brucei nicotinate phosphoribosyltransferase, putative 0.0078 0.0268 1
Schistosoma mansoni enhancer of polycomb 0.0126 0.0889 0.0987
Echinococcus multilocularis nicotinamide phosphoribosyltransferase 0.0418 0.4659 0.4189
Echinococcus multilocularis PHD finger protein rhinoceros 0.0206 0.1921 0.121
Echinococcus granulosus PHD finger protein rhinoceros 0.0206 0.1921 0.121
Brugia malayi F/Y-rich N-terminus family protein 0.007 0.0174 0.0042
Brugia malayi Bromodomain containing protein 0.0779 0.9307 1
Brugia malayi Pre-B cell enhancing factor precursor 0.0418 0.4659 0.4932
Loa Loa (eye worm) pre-B cell enhancing factor 0.0418 0.4659 0.9846
Trichomonas vaginalis conserved hypothetical protein 0.0423 0.4729 1
Schistosoma mansoni enhancer of polycomb 0.0126 0.0889 0.0987
Brugia malayi Bromodomain containing protein 0.0143 0.1114 0.1067
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0755 0.9001 1
Plasmodium falciparum nicotinate phosphoribosyltransferase, putative 0.0078 0.0268 0.0745
Leishmania major nicotinate phosphoribosyltransferase, putative 0.0078 0.0268 0.5
Schistosoma mansoni nicotinate phosphoribosyltransferase 0.0078 0.0268 0.0298
Toxoplasma gondii PHD-finger domain-containing protein 0.0206 0.1921 1
Brugia malayi jmjC domain containing protein 0.0138 0.1054 0.1001
Brugia malayi PHD-finger family protein 0.0206 0.1921 0.1946
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB2 0.0078 0.0268 0.5
Echinococcus multilocularis peregrin 0.0832 1 1
Echinococcus granulosus enhancer of polycomb 0.0126 0.0889 0.0087
Loa Loa (eye worm) hypothetical protein 0.0143 0.1114 0.2063
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.0078 0.0268 0.0298
Schistosoma mansoni hypothetical protein 0.0206 0.1921 0.2134
Plasmodium vivax hypothetical protein, conserved 0.0206 0.1921 1
Schistosoma mansoni transcription intermediary factor 1-related 0.0119 0.0809 0.0899
Treponema pallidum nicotinate phosphoribosyltransferase 0.0078 0.0268 0.5
Entamoeba histolytica nicotinate phosphoribosyltransferase, putative 0.0078 0.0268 0.5
Schistosoma mansoni enhancer of polycomb 0.0126 0.0889 0.0987
Loa Loa (eye worm) hypothetical protein 0.0423 0.4729 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.007 uM Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins ChEMBL. 23617784
IC50 (functional) = 0.25 uM Cytotoxicity against human A2780 cells after 72 hrs by SRB assay ChEMBL. 23617784
Stabilty (ADMET) = 64 % Metabolic stability in mouse liver microsomes assessed as compound remaining at 1 uM after 30 mins by LC-MS analysis ChEMBL. 23617784

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23617784

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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