TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 430.482 | Formula: C22H18N6O2S
H donors: 2 H acceptors: 5 LogP: 3.14 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CSc1nnc(n1c1ccccc1)c1ccncc1)N/N=C/c1ccccc1O
InChi: 1S/C22H18N6O2S/c29-19-9-5-4-6-17(19)14-24-25-20(30)15-31-22-27-26-21(16-10-12-23-13-11-16)28(22)18-7-2-1-3-8-18/h1-14,29H,15H2,(H,25,30)/b24-14+
InChiKey: MTYPNDWMMIRFMJ-ZVHZXABRSA-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

No curated genes were found associated with this compound

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
Echinococcus granulosus	xaa Pro dipeptidase	0.0019	0.0035	0.5
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0019	0.0035	0.5
Onchocerca volvulus	Dipeptidase C homolog	0.0019	0.0035	0.5
Entamoeba histolytica	Xaa-Pro dipeptidase, putative	0.0019	0.0035	1
Toxoplasma gondii	peptidase D, putative	0.0019	0.0035	0.5
Echinococcus multilocularis	xaa Pro dipeptidase	0.0019	0.0035	0.5
Mycobacterium tuberculosis	Malate synthase G GlcB	0.2259	1	1
Echinococcus granulosus	Xaa Pro aminopeptidase 3	0.0019	0.0035	0.5
Echinococcus multilocularis	xaa Pro dipeptidase	0.0019	0.0035	0.5
Schistosoma mansoni	Xaa-Pro dipeptidase (M24 family)	0.0019	0.0035	1
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0019	0.0035	0.5
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24, putative	0.0019	0.0035	0.5
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0019	0.0035	0.5
Leishmania major	aminopeptidase P, putative,metallo-peptidase, Clan MG, Family M24	0.0019	0.0035	1
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0019	0.0035	0.5
Echinococcus granulosus	xaa Pro dipeptidase	0.0019	0.0035	0.5
Trypanosoma cruzi	aminopeptidase P, putative	0.0019	0.0035	0.5
Trypanosoma brucei	metallo-peptidase, Clan MG, Family M24	0.0019	0.0035	0.5
Chlamydia trachomatis	aminopeptidase P	0.0011	0.0003	0.5
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0019	0.0035	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0035	0.5
Giardia lamblia	Xaa-Pro dipeptidase	0.0019	0.0035	0.5
Echinococcus multilocularis	Xaa Pro aminopeptidase 3	0.0019	0.0035	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0035	0.5
Mycobacterium ulcerans	malate synthase G	0.2259	1	1
Brugia malayi	metallopeptidase family M24 containing protein	0.0019	0.0035	1
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0019	0.0035	0.5
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0019	0.0035	0.5
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0019	0.0035	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	0	Inhibition of HIV1 integrase 3'-end processing activity at 100 uM	ChEMBL.	17950601
Activity (binding)	0	Inhibition of HIV1 integrase strand transfer activity at 100 uM	ChEMBL.	17950601
Activity (ADMET)	= 40 %	Cytotoxicity against human HCT116 cells at 20 uM	ChEMBL.	17950601
Activity (ADMET)	= 40 %	Cytotoxicity against human HCT116 cells at 20 uM	ChEMBL.	17950601
Activity (ADMET)	= 44 %	Cytotoxicity against human MDA-MB-435 cells at 20 uM	ChEMBL.	17950601
Activity (ADMET)	= 44 %	Cytotoxicity against human MDA-MB-435 cells at 20 uM	ChEMBL.	17950601
CC50 (ADMET)	> 20 uM	Cytotoxicity against human HCT116 cells	ChEMBL.	17950601
CC50 (ADMET)	> 20 uM	Cytotoxicity against human MDA-MB-435 cells	ChEMBL.	17950601
CC50 (ADMET)	> 20 uM	Cytotoxicity against human HCT116 cells	ChEMBL.	17950601
CC50 (ADMET)	> 20 uM	Cytotoxicity against human MDA-MB-435 cells	ChEMBL.	17950601
IC50 (functional)	= 11.26 uM	Antiproliferative activity against Homo sapiens (human) HepG2 cells assessed as growth inhibition after 48 hr by MTT assay	ChEMBL.	No reference
IC50 (binding)	> 100 uM	Inhibition of HIV1 integrase 3'-end processing activity	ChEMBL.	17950601
IC50 (binding)	> 100 uM	Inhibition of HIV1 integrase strand transfer activity	ChEMBL.	17950601
IC50 (binding)	> 100 uM	Inhibition of HIV1 integrase 3'-end processing activity	ChEMBL.	17950601
IC50 (binding)	> 100 uM	Inhibition of HIV1 integrase strand transfer activity	ChEMBL.	17950601
IZ (functional)		Antimicrobial activity against Candida albicans ATCC 60193 at 10 mg/mL after 18 hrs by agar-well diffusion method	ChEMBL.	18676062
IZ (functional)	= 30 mm	Antimicrobial activity against Escherichia coli ATCC 25922 at 10 mg/mL after 18 hrs by agar-well diffusion method	ChEMBL.	18676062

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL248763

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 500499