Detailed information for compound 1770970

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.47 | Formula: C22H19N3O3S
  • H donors: 2 H acceptors: 4 LogP: 3.24 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc2c([nH]1)ccnc2)NCc1ccc(cc1)S(=O)(=O)c1ccccc1C
  • InChi: 1S/C22H19N3O3S/c1-15-4-2-3-5-21(15)29(27,28)18-8-6-16(7-9-18)13-24-22(26)20-12-17-14-23-11-10-19(17)25-20/h2-12,14,25H,13H2,1H3,(H,24,26)
  • InChiKey: JIQIJPIOPQFAND-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 granulosus nicotinamide phosphoribosyltransferase 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
Loa Loa (eye worm) pre-B cell enhancing factor Get druggable targets OG5_133520 All targets in OG5_133520
Echinococcus multilocularis 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
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.1406 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1406 1 0.5
Echinococcus multilocularis nicotinamide phosphoribosyltransferase 0.0418 0 0.5
Echinococcus granulosus nicotinamide phosphoribosyltransferase 0.0418 0 0.5
Loa Loa (eye worm) macrophage migration inhibitory factor 0.1406 1 1
Leishmania major macrophage migration inhibitory factor-like protein 0.1406 1 0.5
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.0418 0 0.5
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.06 0.184 0.184
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.1406 1 0.5
Leishmania major macrophage migration inhibitory factor-like protein 0.1406 1 0.5
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.1406 1 0.5
Plasmodium falciparum macrophage migration inhibitory factor 0.1406 1 0.5
Giardia lamblia Macrophage migration inhibitory factor 0.1406 1 0.5
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.06 0.184 0.184
Plasmodium vivax macrophage migration inhibitory factor, putative 0.1406 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.012 uM Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay ChEMBL. 23859118
IC50 (functional) = 0.013 uM Antiproliferative activity against human A2780 cells assessed as growth inhibition after 72 hrs by SRB-based microplate reader analysis ChEMBL. 23859118
Stabilty (ADMET) = 15 % Metabolic stability in mouse liver microsomes assessed as compound remaining at 1 uM after 30 mins LC-MS analysis ChEMBL. 23859118
Stabilty (ADMET) = 48 % Metabolic stability in human liver microsomes assessed as compound remaining at 1 uM after 30 mins LC-MS analysis ChEMBL. 23859118

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23859118

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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