Detailed information for compound 1767470

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.507 | Formula: C21H25N3O3S
  • H donors: 1 H acceptors: 4 LogP: 2.09 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1Cc2c(C1)ccnc2)NCc1ccc(cc1)S(=O)(=O)C1CCCCC1
  • InChi: 1S/C21H25N3O3S/c25-21(24-14-17-10-11-22-13-18(17)15-24)23-12-16-6-8-20(9-7-16)28(26,27)19-4-2-1-3-5-19/h6-11,13,19H,1-5,12,14-15H2,(H,23,25)
  • InChiKey: FSKWZBIVMXYVIB-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 cytochrome P450, family 2, subfamily C, polypeptide 9 References
Homo sapiens nicotinamide phosphoribosyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) pre-B cell enhancing factor Get druggable targets OG5_133520 All targets in OG5_133520
Echinococcus granulosus nicotinamide phosphoribosyltransferase Get druggable targets OG5_133520 All targets in OG5_133520
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Echinococcus multilocularis nicotinamide phosphoribosyltransferase 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 mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0241 0.4921 1
Trypanosoma brucei aldo-keto reductase, putative 0.0241 0.4921 1
Trichomonas vaginalis nicotinate phosphoribosyltransferase, putative 0.0078 0.022 0.0448
Loa Loa (eye worm) oxidoreductase 0.0241 0.4921 0.4921
Mycobacterium tuberculosis Probable oxidoreductase 0.0241 0.4921 1
Giardia lamblia Aldose reductase 0.0241 0.4921 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0241 0.4921 0.4921
Schistosoma mansoni aldo-keto reductase 0.0241 0.4921 0.4921
Schistosoma mansoni pol-related 0.0241 0.4921 0.4921
Mycobacterium leprae Conserved hypothetical protein 0.0171 0.2914 0.5922
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB1 0.0078 0.022 0.0448
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0241 0.4921 0.4921
Leishmania major aldo-keto reductase-like protein 0.0241 0.4921 1
Leishmania major nicotinate phosphoribosyltransferase, putative 0.0078 0.022 0.0448
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0241 0.4921 1
Loa Loa (eye worm) oxidoreductase 0.0241 0.4921 0.4921
Treponema pallidum nicotinate phosphoribosyltransferase 0.0078 0.022 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0241 0.4921 0.4921
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0241 0.4921 0.4921
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0241 0.4921 0.4921
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0241 0.4921 0.4921
Trypanosoma cruzi aldo-keto reductase 0.0241 0.4921 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0241 0.4921 1
Echinococcus multilocularis aldehyde reductase 0.0171 0.2914 0.2914
Mycobacterium ulcerans oxidoreductase 0.0241 0.4921 1
Entamoeba histolytica nicotinate phosphoribosyltransferase, putative 0.0078 0.022 0.0448
Plasmodium falciparum nicotinate phosphoribosyltransferase, putative 0.0078 0.022 1
Trypanosoma brucei prostaglandin f synthase 0.0241 0.4921 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0241 0.4921 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0241 0.4921 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0241 0.4921 0.4921
Trypanosoma brucei nicotinate phosphoribosyltransferase, putative 0.0078 0.022 0.0448
Trypanosoma cruzi nicotinate phosphoribosyltransferase, putative 0.0078 0.022 0.0448
Giardia lamblia Aldose reductase 0.0241 0.4921 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0241 0.4921 0.4921
Trypanosoma cruzi aldo/keto reductase, putative 0.0241 0.4921 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0241 0.4921 1
Echinococcus granulosus nicotinamide phosphoribosyltransferase 0.0418 1 1
Onchocerca volvulus 0.0241 0.4921 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0241 0.4921 0.4921
Leishmania major prostaglandin f synthase, putative 0.0241 0.4921 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0241 0.4921 1
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.0078 0.022 0.022
Loa Loa (eye worm) oxidoreductase 0.0241 0.4921 0.4921
Echinococcus granulosus aldo keto reductase 0.0241 0.4921 0.4921
Onchocerca volvulus 0.0241 0.4921 1
Echinococcus multilocularis aldo keto reductase 0.0241 0.4921 0.4921
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0241 0.4921 0.4921
Loa Loa (eye worm) oxidoreductase 0.0241 0.4921 0.4921
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0241 0.4921 1
Echinococcus multilocularis aldo keto reductase 0.0241 0.4921 0.4921
Trichomonas vaginalis aldo/keto reductase, putative 0.0241 0.4921 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0241 0.4921 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0241 0.4921 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0241 0.4921 0.4921
Trichomonas vaginalis aldo-keto reductase, putative 0.0241 0.4921 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.007 0 0.5
Schistosoma mansoni nicotinate phosphoribosyltransferase 0.0078 0.022 0.022
Trichomonas vaginalis aldo-keto reductase, putative 0.0241 0.4921 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0241 0.4921 1
Toxoplasma gondii aldose reductase, putative 0.0241 0.4921 1
Schistosoma mansoni aldo-keto reductase 0.0241 0.4921 0.4921
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0241 0.4921 0.4921
Trichomonas vaginalis aldo-keto reductase, putative 0.0241 0.4921 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0241 0.4921 0.4921
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0241 0.4921 0.4921
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0241 0.4921 0.4921
Trichomonas vaginalis aldo-keto reductase, putative 0.0241 0.4921 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0241 0.4921 0.4921
Echinococcus granulosus aldehyde reductase 0.0171 0.2914 0.2914
Echinococcus granulosus aldo keto reductase 0.0241 0.4921 0.4921
Plasmodium vivax aldehyde reductase, putative 0.007 0 0.5
Loa Loa (eye worm) pre-B cell enhancing factor 0.0418 1 1
Onchocerca volvulus 0.0241 0.4921 1
Echinococcus granulosus aldo keto reductase 0.0241 0.4921 0.4921
Echinococcus multilocularis aldo keto reductase 0.0241 0.4921 0.4921
Onchocerca volvulus 0.0241 0.4921 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0241 0.4921 1
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.0418 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0241 0.4921 0.4921
Trichomonas vaginalis aldo-keto reductase, putative 0.0241 0.4921 1
Entamoeba histolytica aldose reductase, putative 0.0241 0.4921 1
Onchocerca volvulus 0.0241 0.4921 1
Loa Loa (eye worm) oxidoreductase 0.0241 0.4921 0.4921
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0241 0.4921 0.4921
Loa Loa (eye worm) hypothetical protein 0.0241 0.4921 0.4921
Entamoeba histolytica aldose reductase, putative 0.0241 0.4921 1
Echinococcus multilocularis aldo keto reductase 0.0241 0.4921 0.4921
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0241 0.4921 0.4921
Echinococcus multilocularis nicotinamide phosphoribosyltransferase 0.0418 1 1
Entamoeba histolytica aldose reductase, putative 0.0241 0.4921 1
Echinococcus granulosus hypothetical protein 0.0241 0.4921 0.4921
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0241 0.4921 0.4921
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0241 0.4921 0.4921
Trichomonas vaginalis aldo-keto reductase, putative 0.0241 0.4921 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0241 0.4921 0.4921
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0241 0.4921 0.4921
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0241 0.4921 0.4921
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0241 0.4921 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0241 0.4921 1
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB2 0.0078 0.022 0.0448
Onchocerca volvulus 0.0241 0.4921 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.002 uM Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrometric analysis ChEMBL. 23899614
IC50 (binding) = 0.002 uM Inhibition of human full length C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta (DE3) cells using nicotinamide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins in presence of PRPP LITERATURE. 27541271
IC50 (functional) = 0.013 uM Cytotoxicity against human A2780 cells after 72 hrs by sulforhodamine B assay ChEMBL. 23899614
IC50 (binding) = 0.013 uM Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability after 72 hrs by SRB assay LITERATURE. 27541271
IC50 (ADMET) = 0.08 uM Reversible inhibition of CYP2C9 in human liver microsomes using (S)-warfarin as substrate in presence of NADPH by LC-MS/MS analysis LITERATURE. 27541271

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23899614

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

2 literature references were collected for this gene.

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