TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 435.516 | Formula: C20H26FN5O3S
H donors: 3 H acceptors: 4 LogP: 1.33 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCN1CC[C@H]([C@H](C1)F)NS(=O)(=O)c1ccc(cc1)NC(=O)NCc1cccnc1
InChi: 1S/C20H26FN5O3S/c1-2-26-11-9-19(18(21)14-26)25-30(28,29)17-7-5-16(6-8-17)24-20(27)23-13-15-4-3-10-22-12-15/h3-8,10,12,18-19,25H,2,9,11,13-14H2,1H3,(H2,23,24,27)/t18-,19+/m0/s1
InChiKey: BYAJOSMOXQDDIS-RBUKOAKNSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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 granulosus	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
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
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	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 mansoni	nicotinate phosphoribosyltransferase related pre-B cell enhancing factor	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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0052	0.033	0.033
Entamoeba histolytica	nicotinate phosphoribosyltransferase, putative	0.0078	0.0549	0.569
Trypanosoma cruzi	tyrosine phosphatase isoform, putative	0.0115	0.0878	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0115	1
Echinococcus multilocularis	geminin	0.02	0.162	0.1616
Trypanosoma cruzi	tyrosine phosphatase isoform, putative	0.0115	0.0878	1
Leishmania major	tyrosine phosphatase isoform, putative	0.0115	0.0878	1
Loa Loa (eye worm)	CMGC/CLK protein kinase	0.0066	0.0452	0.0452
Echinococcus multilocularis	dual specificity protein kinase clk2	0.0066	0.0452	0.0447
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.0115	0.1421
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0446	0.0446
Trypanosoma brucei	nicotinate phosphoribosyltransferase, putative	0.0078	0.0549	1
Schistosoma mansoni	hypothetical protein	0.02	0.162	0.1611
Echinococcus multilocularis	nicotinamide phosphoribosyltransferase	0.0418	0.3529	0.3526
Schistosoma mansoni	lamin	0.0032	0.0149	0.0139
Echinococcus multilocularis	cyclin g associated kinase	0.1157	1	1
Leishmania major	protein kinase, putative	0.0066	0.0452	0.441
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0115	0.0105
Echinococcus multilocularis	neuroglian	0.0059	0.0386	0.0381
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0115	1
Brugia malayi	hypothetical protein	0.0052	0.033	0.0319
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.0115	1
Entamoeba histolytica	phosphatidylinositol-3,4,5-trisphosphate 3-phosphatase, putative	0.0115	0.0878	1
Mycobacterium tuberculosis	Nicotinic acid phosphoribosyltransferase PncB2	0.0078	0.0549	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0115	0.0115
Schistosoma mansoni	intermediate filament proteins	0.0032	0.0149	0.0139
Schistosoma mansoni	lamin	0.0032	0.0149	0.0139
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0115	0.5
Schistosoma mansoni	vesicular amine transporter	0.0052	0.033	0.0319
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0052	0.033	0.033
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0066	0.0444	0.0444
Schistosoma mansoni	serine/threonine protein kinase	0.1157	1	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0149	0.0149
Schistosoma mansoni	nephrin	0.0059	0.0386	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0054	0.0054
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.0115	1
Echinococcus multilocularis	Immunoglobulin	0.0052	0.033	0.0325
Echinococcus granulosus	geminin	0.02	0.162	0.1616
Schistosoma mansoni	pten	0.0115	0.0878	0.0868
Plasmodium vivax	serine/threonine kinase-1, putative	0.0066	0.0452	0.483
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.0115	1
Schistosoma mansoni	tensin	0.0115	0.0878	0.0868
Echinococcus multilocularis	phosphatase and tensin	0.0115	0.0878	0.0873
Loa Loa (eye worm)	cytochrome P450 family protein	0.0027	0.011	0.011
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0052	0.033	0.0319
Treponema pallidum	nicotinate phosphoribosyltransferase	0.0078	0.0549	0.5
Echinococcus multilocularis	lamin dm0	0.0032	0.0149	0.0144
Echinococcus granulosus	defective proboscis extension response	0.0052	0.033	0.0325
Mycobacterium ulcerans	hypothetical protein	0.0028	0.0115	1
Schistosoma mansoni	tyrosine kinase	0.0019	0.0041	0.0031
Echinococcus multilocularis	musashi	0.0032	0.0149	0.0144
Onchocerca volvulus		0.0032	0.0149	1
Echinococcus granulosus	phosphatase and tensin	0.0115	0.0878	0.0873
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0005	0.0005
Echinococcus granulosus	nicotinamide phosphoribosyltransferase	0.0418	0.3529	0.3526
Brugia malayi	cytoplasmic intermediate filament protein	0.0017	0.002	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0054	0.0054
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0016	0.0011	0.0011
Schistosoma mansoni	nicotinate phosphoribosyltransferase related pre-B cell enhancing factor	0.0418	0.3529	0.3522
Onchocerca volvulus		0.0032	0.0149	1
Brugia malayi	Pre-B cell enhancing factor precursor	0.0418	0.3529	0.3522
Echinococcus granulosus	cyclin g associated kinase	0.1157	1	1
Echinococcus granulosus	Immunoglobulin	0.0052	0.033	0.0325
Brugia malayi	intermediate filament protein	0.0032	0.0149	0.0139
Loa Loa (eye worm)	hypothetical protein	0.0052	0.033	0.033
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0052	0.033	0.0319
Mycobacterium tuberculosis	Nicotinic acid phosphoribosyltransferase PncB1	0.0078	0.0549	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.0115	1
Brugia malayi	Fibronectin type III domain containing protein	0.0052	0.033	0.0319
Entamoeba histolytica	Pten 3-phosphoinositide phosphatase, putative	0.0115	0.0878	1
Trypanosoma cruzi	tyrosine phosphatase, putative	0.0115	0.0878	1
Onchocerca volvulus		0.0028	0.0115	0.757
Echinococcus multilocularis	roundabout 2	0.0066	0.0446	0.0441
Echinococcus granulosus	intermediate filament protein	0.0032	0.0149	0.0144
Schistosoma mansoni	cell adhesion molecule	0.0059	0.039	0.038
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0052	0.033	0.0319
Entamoeba histolytica	hypothetical protein	0.0115	0.0878	1
Echinococcus granulosus	lamin	0.0032	0.0149	0.0144
Brugia malayi	Intermediate filament tail domain containing protein	0.0032	0.0149	0.0139
Echinococcus granulosus	lamin dm0	0.0032	0.0149	0.0144
Toxoplasma gondii	cell-cycle-associated protein kinase CLK, putative	0.0066	0.0452	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0052	0.033	0.033
Plasmodium falciparum	nicotinate phosphoribosyltransferase, putative	0.0078	0.0549	1
Leishmania major	protein kinase, putative	0.0066	0.0452	0.441
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0019	0.0038	0.0038
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0021	0.0054	0.0197
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0115	0.0105
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0115	0.5
Echinococcus granulosus	hypothetical protein	0.0061	0.0401	0.0396
Leishmania major	nicotinate phosphoribosyltransferase, putative	0.0078	0.0549	0.569
Loa Loa (eye worm)	hypothetical protein	0.0052	0.033	0.033
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0115	0.0115
Echinococcus granulosus	roundabout 2	0.0066	0.0446	0.0441
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0115	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0446	0.0446
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0115	0.0115
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0021	0.0054	0.5
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0878	0.0878
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.0115	0.1421
Plasmodium falciparum	protein serine/threonine kinase-1	0.0066	0.0452	0.8032
Loa Loa (eye worm)	hypothetical protein	0.1036	0.8942	0.8942
Loa Loa (eye worm)	STE/STE11/MEKK2 protein kinase	0.0016	0.0011	0.0011
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	0.0982	0.8462	0.8461
Plasmodium vivax	formin 2, putative	0.0115	0.0878	1
Brugia malayi	Cytochrome P450 family protein	0.0027	0.011	0.0099
Echinococcus multilocularis	Immunoglobulin	0.0052	0.033	0.0325
Loa Loa (eye worm)	hypothetical protein	0.0059	0.039	0.039
Loa Loa (eye worm)	hypothetical protein	0.0052	0.033	0.033
Echinococcus granulosus	twitchin	0.0065	0.0437	0.0432
Trichomonas vaginalis	nicotinate phosphoribosyltransferase, putative	0.0078	0.0549	0.2289
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0059	0.039	0.0385
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0144	0.0144
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.002	0.002
Trichomonas vaginalis	pten, drome, putative	0.0115	0.0878	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0032	0.0149	0.0149
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0115	0.0105
Brugia malayi	daf-18 protein	0.0115	0.0878	0.0868
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0066	0.0444	0.0434
Echinococcus granulosus	neuroglian	0.0059	0.0386	0.0381
Echinococcus multilocularis	lamin	0.0032	0.0149	0.0144
Loa Loa (eye worm)	NAK/GAK protein kinase	0.1157	1	1
Loa Loa (eye worm)	pre-B cell enhancing factor	0.0418	0.3529	0.3529
Schistosoma mansoni	nicotinate phosphoribosyltransferase	0.0078	0.0549	0.0539
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0052	0.033	0.0325
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0401	0.0401
Echinococcus multilocularis		0.0061	0.0401	0.0396
Schistosoma mansoni	serine/threonine protein kinase	0.0066	0.0452	0.0442
Brugia malayi	Protein kinase domain containing protein	0.0066	0.0452	0.0442
Schistosoma mansoni	nicotinate phosphoribosyltransferase related pre-B cell enhancing factor	0.0078	0.0549	0.0539
Trypanosoma cruzi	nicotinate phosphoribosyltransferase, putative	0.0078	0.0549	0.2289
Schistosoma mansoni	serine/threonine protein kinase	0.0066	0.0452	0.0442
Giardia lamblia	Kinase, CMGC CLK	0.0066	0.0452	0.5
Loa Loa (eye worm)	intermediate filament protein	0.0032	0.0149	0.0149
Schistosoma mansoni	hypothetical protein	0.02	0.162	0.1611
Echinococcus granulosus	dual specificity protein kinase clk2	0.0066	0.0452	0.0447

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 142 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)	= 351 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

ChEMBL: CHEMBL2393170

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1780315