TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 450.557 | Formula: C23H26N6O2S
H donors: 3 H acceptors: 3 LogP: 2.26 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: NC(=O)Nc1sc2c(c1C(=O)N)CCc1c2cn(n1)C1CCCN(C1)Cc1ccccc1
InChi: 1S/C23H26N6O2S/c24-21(30)19-16-8-9-18-17(20(16)32-22(19)26-23(25)31)13-29(27-18)15-7-4-10-28(12-15)11-14-5-2-1-3-6-14/h1-3,5-6,13,15H,4,7-12H2,(H2,24,30)(H3,25,26,31)
InChiKey: PBMBSPKPCNQGKQ-UHFFFAOYSA-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	inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase beta	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.004	0.0283	0.577
Schistosoma mansoni	lamin	0.0029	0.0157	0.0376
Toxoplasma gondii	aldehyde dehydrogenase	0.0065	0.0581	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0017	0.0044
Loa Loa (eye worm)	leucyl aminopeptidase	0.0054	0.0446	0.1186
Entamoeba histolytica	hypothetical protein	0.0039	0.027	0.9433
Schistosoma mansoni	lamin	0.0029	0.0157	0.0376
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.0061	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0132	0.1357	0.361
Echinococcus multilocularis	lamin	0.0029	0.0157	0.0141
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.0061	0.0118
Echinococcus granulosus	lamin dm0	0.0029	0.0157	0.0376
Mycobacterium ulcerans	lipoprotein aminopeptidase LpqL	0.0054	0.0446	0.7397
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0446	0.1186
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.004	0.0283	0.577
Brugia malayi	leucyl aminopeptidase	0.0054	0.0446	0.1186
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.004	0.0283	0.0711
Echinococcus granulosus	intermediate filament protein	0.0029	0.0157	0.0376
Echinococcus multilocularis	ubiquitin specific protease 41	0.004	0.0283	0.0267
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.0445	0.1183
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.0157	0.0418
Trichomonas vaginalis	conserved hypothetical protein	0.0054	0.0446	1
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0017	0.0044
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0246	0.0656
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0581	0.1508
Schistosoma mansoni	hypothetical protein	0.0039	0.027	0.0678
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0054	0.0446	0.1146
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.004	0.0283	0.0711
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0065	0.0581	0.1508
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.027	0.0678
Echinococcus granulosus	ubiquitin specific protease 41	0.004	0.0283	0.0711
Brugia malayi	FXNA	0.0054	0.0446	0.1186
Leishmania major	hypothetical protein, conserved	0.0054	0.0446	0.7397
Loa Loa (eye worm)	hypothetical protein	0.004	0.0283	0.0753
Toxoplasma gondii	hypothetical protein	0.0054	0.0446	0.6315
Brugia malayi	intermediate filament protein	0.0029	0.0157	0.0418
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0065	0.0581	0.0565
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0054	0.0446	0.1146
Schistosoma mansoni	intermediate filament proteins	0.0029	0.0157	0.0376
Brugia malayi	hypothetical protein	0.0039	0.027	0.0719
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0054	0.0446	0.043
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0017	0.0044
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.004	0.0283	0.577
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.004	0.0283	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0157	0.0418
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0446	0.1186
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.004	0.0283	0.0267
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.027	0.0254
Echinococcus multilocularis	lamin dm0	0.0029	0.0157	0.0141
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0283	0.577
Schistosoma mansoni	hypothetical protein	0.0037	0.0246	0.0614
Brugia malayi	hypothetical protein	0.0132	0.1357	0.361
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.0581	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0246	0.0656
Mycobacterium tuberculosis	Conserved protein	0.0054	0.0446	0.7397
Echinococcus granulosus	lamin	0.0029	0.0157	0.0376
Onchocerca volvulus	Fxna peptidase homolog	0.0054	0.0446	0.0801
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.004	0.0283	0.577
Brugia malayi	nicalin	0.0054	0.0446	0.1186
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.004	0.0283	0.4269
Trypanosoma brucei	glutaminyl cyclase, putative	0.0054	0.0446	1
Brugia malayi	Peptidase family M28 containing protein	0.0337	0.3759	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0017	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0381	0.1013
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0061	0.0162
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0054	0.0446	1
Echinococcus multilocularis	dna polymerase eta	0.0048	0.0381	0.0365
Mycobacterium tuberculosis	Probable lipoprotein aminopeptidase LpqL	0.0054	0.0446	0.7397
Trypanosoma cruzi	DNA polymerase eta, putative	0.0048	0.0381	0.8314
Onchocerca volvulus	Fxna peptidase homolog	0.0054	0.0446	0.0801
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0065	0.0581	1
Schistosoma mansoni	glutaminyl-peptide cyclotransferase-related	0.0054	0.0446	0.1146
Brugia malayi	ImpB/MucB/SamB family protein	0.0048	0.0381	0.1013
Trichomonas vaginalis	Clan MH, family M28, aminopeptidase S-like metallopeptidase	0.0054	0.0446	1
Echinococcus granulosus	glutaminyl peptide cyclotransferase	0.0337	0.3759	1
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0054	0.0446	1
Trichomonas vaginalis	conserved hypothetical protein	0.0054	0.0446	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0581	0.1508
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0446	0.1186
Mycobacterium ulcerans	hypothetical protein	0.0054	0.0446	0.7397
Trypanosoma brucei	DNA polymerase eta, putative	0.0048	0.0381	0.8314
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0157	0.0418
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.004	0.0283	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0157	0.0418
Onchocerca volvulus		0.0054	0.0446	0.0801
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0445	0.1183
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.004	0.0283	0.0711
Entamoeba histolytica	hypothetical protein	0.0039	0.027	0.9433
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.0061	0.0044
Schistosoma mansoni	DNA polymerase eta	0.0048	0.0381	0.0973
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.004	0.0283	0.0267
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.0061	0.0044
Echinococcus multilocularis	musashi	0.0029	0.0157	0.0141
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0054	0.0446	0.043
Leishmania major	DNA polymerase eta, putative	0.0048	0.0381	0.615
Echinococcus multilocularis	glutaminyl peptide cyclotransferase	0.0337	0.3759	0.3749
Loa Loa (eye worm)	hypothetical protein	0.0132	0.1357	0.361
Loa Loa (eye worm)	hypothetical protein	0.0337	0.3759	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0151	0.0402
Trypanosoma cruzi	DNA polymerase eta, putative	0.0034	0.0214	0.397
Onchocerca volvulus	Huntingtin homolog	0.0132	0.1357	0.3331
Echinococcus granulosus	dna polymerase kappa	0.0021	0.0061	0.0118
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.0581	1
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.004	0.0283	1
Onchocerca volvulus	Glutaminyl cyclase homolog	0.0337	0.3759	1
Onchocerca volvulus	Fxna peptidase homolog	0.0054	0.0446	0.0801
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0446	0.1186
Leishmania major	DNA polymerase eta, putative	0.0034	0.0214	0.2937
Echinococcus granulosus	dna polymerase eta	0.0048	0.0381	0.0973
Trichomonas vaginalis	conserved hypothetical protein	0.0054	0.0446	1
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.004	0.0283	0.577
Leishmania major	glutaminyl cyclase, putative	0.0054	0.0446	0.7397
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.0445	0.1183
Schistosoma mansoni	glutaminyl cyclase (M28 family)	0.0337	0.3759	1
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0054	0.0446	0.043
Schistosoma mansoni	Fxna peptidase (M28 family)	0.0054	0.0446	0.1146
Entamoeba histolytica	hypothetical protein	0.0039	0.027	0.9433
Entamoeba histolytica	hypothetical protein	0.0039	0.027	0.9433
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0065	0.0581	1
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.004	0.0283	0.0711
Toxoplasma gondii	peptidase, M28 family protein	0.0054	0.0446	0.6315
Schistosoma mansoni	nicalin (M28 family)	0.0054	0.0446	0.1146
Onchocerca volvulus	Huntingtin homolog	0.0132	0.1357	0.3331
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.0581	1
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0054	0.0446	0.1146
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.0445	0.1183
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.027	0.0678
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.0061	0.0118
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.0061	0.0162

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.5 uM	Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-induced IL-6 production after 6 hrs by ELISA	ChEMBL.	21316233
IC50 (binding)	= 2.2 uM	Inhibition of human IKK-beta by substrate phosphorylation assay	ChEMBL.	21316233
IC50 (binding)	> 100 uM	Inhibition of human IKK-alpha by substrate phosphorylation assay	ChEMBL.	21316233

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21316233

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: CHEMBL1681981

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 1510876