Detailed information for compound 1780307

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.536 | Formula: C21H27N5O3S
  • H donors: 3 H acceptors: 4 LogP: 0.93 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)N1CCC2(CC1)CCCN2)NCc1cccnc1
  • InChi: 1S/C21H27N5O3S/c27-20(23-16-17-3-1-11-22-15-17)25-18-4-6-19(7-5-18)30(28,29)26-13-9-21(10-14-26)8-2-12-24-21/h1,3-7,11,15,24H,2,8-10,12-14,16H2,(H2,23,25,27)
  • InChiKey: XPAAFTKNBOEGMR-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
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 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
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582

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 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3882 0.9828 0.9828
Mycobacterium ulcerans hypothetical protein 0.2331 0.582 0.5
Giardia lamblia Hypothetical protein 0.2331 0.582 0.5
Trichomonas vaginalis nicotinate phosphoribosyltransferase, putative 0.0078 0 0.5
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB1 0.0078 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.3882 0.9828 0.9828
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.3949 1 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.2331 0.582 1
Plasmodium falciparum nicotinate phosphoribosyltransferase, putative 0.0078 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1685 0.4152 0.4152
Onchocerca volvulus 0.3949 1 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1685 0.4152 0.4152
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.2331 0.582 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3949 1 1
Loa Loa (eye worm) hypothetical protein 0.3882 0.9828 0.9811
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1685 0.4152 0.4152
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.0418 0.0879 0.0879
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1685 0.4152 0.4152
Loa Loa (eye worm) hypothetical protein 0.2264 0.5648 0.5228
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.3882 0.9828 0.9828
Giardia lamblia Hypothetical protein 0.2331 0.582 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3949 1 1
Loa Loa (eye worm) hypothetical protein 0.3949 1 1
Schistosoma mansoni 6-phosphofructokinase 0.3949 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.3882 0.9828 0.9828
Treponema pallidum nicotinate phosphoribosyltransferase 0.0078 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3949 1 1
Brugia malayi Pre-B cell enhancing factor precursor 0.0418 0.0879 0.5
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB2 0.0078 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3949 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 27 nM Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis ChEMBL. 23668988
IC50 (functional) = 188 nM Antiproliferative activity against human A2780 cells after 72 hrs by sulforhodamine B assay ChEMBL. 23668988
IC50 (ADMET) > 10000 nM Inhibition of CYP2C9 in human liver microsomes after 30 mins ChEMBL. 23668988

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23668988

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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