TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 359.876 | Formula: C17H18ClN5S
H donors: 2 H acceptors: 3 LogP: 3.75 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCc1cnc(nc1)Nc1scc(n1)C(Cc1ccc(cc1)Cl)N
InChi: 1S/C17H18ClN5S/c1-2-11-8-20-16(21-9-11)23-17-22-15(10-24-17)14(19)7-12-3-5-13(18)6-4-12/h3-6,8-10,14H,2,7,19H2,1H3,(H,20,21,22,23)
InChiKey: OGOHTNPFBYSPRP-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	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0379	0.0379
Echinococcus granulosus	GPCR family 2	0.0019	0.0069	0.012
Schistosoma mansoni	hypothetical protein	0.0019	0.0069	0.012
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0019	0.0068	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0019	0.0068	0.0118
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0069	0.012
Echinococcus multilocularis	cathepsin L cysteine protease	0.0019	0.0068	0.0118
Onchocerca volvulus	Cathepsin F homolog	0.0019	0.0068	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0068	1
Onchocerca volvulus		0.0019	0.0068	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0072	0.0468	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0069	0.0069
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0468	0.5
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0021	0.0021
Echinococcus granulosus	cathepsin l1	0.0019	0.0068	0.0118
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0069	0.012
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0019	0.0068	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.0379	0.0379
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0068	1
Brugia malayi	cathepsin L-like precursor	0.0013	0.0021	0.0021
Schistosoma mansoni	hypothetical protein	0.0041	0.0235	0.0407
Onchocerca volvulus	Cathepsin L homolog	0.0019	0.0068	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0068	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0069	0.012
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0068	0.0068
Brugia malayi	Cathepsin L-like precursor	0.0013	0.0021	0.0021
Trypanosoma cruzi	cysteine peptidase, putative	0.0072	0.0468	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0068	0.0068
Plasmodium vivax	vivapain-2	0.0019	0.0068	0.5
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0021	0.0021
Schistosoma mansoni	cathepsin F (C01 family)	0.0019	0.0068	0.0118
Echinococcus multilocularis	microtubule associated protein 2	0.0779	0.5783	1
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0069	0.012
Onchocerca volvulus		0.0019	0.0068	1
Onchocerca volvulus		0.0019	0.0068	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0068	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0021	0.0021
Loa Loa (eye worm)	fibroinase	0.0019	0.0068	0.0068
Trypanosoma cruzi	cruzipain precursor, putative	0.0072	0.0468	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0468	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0068	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0072	0.0468	1
Loa Loa (eye worm)	ctsf protein	0.0019	0.0068	0.0068
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0068	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0068	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0468	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0013	0.0021	0.0037
Entamoeba histolytica	cysteine proteinase, putative	0.0019	0.0068	1
Echinococcus multilocularis	cysteine protease	0.0019	0.0068	0.0118
Onchocerca volvulus		0.0019	0.0068	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0019	0.0068	0.0118
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0019	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0069	0.0069
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0468	0.5
Loa Loa (eye worm)	cysteine protease	0.0019	0.0068	0.0068
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0468	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0468	0.5
Toxoplasma gondii	cathepsin CPL	0.0019	0.0068	0.5
Onchocerca volvulus		0.0019	0.0068	1
Echinococcus granulosus	cathepsin l1	0.0013	0.0021	0.0037
Loa Loa (eye worm)	hypothetical protein	0.1341	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0068	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0068	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0068	1
Plasmodium vivax	vivapain-2	0.0019	0.0068	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0019	0.0068	0.5
Echinococcus multilocularis	cysteine protease	0.0019	0.0068	0.0118
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0468	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0068	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0069	0.012
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0468	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0068	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0068	0.0068
Leishmania major	cathepsin L-like protease	0.0072	0.0468	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0066	0.0421	0.8824
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0069	0.0069
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0069	0.0069
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0468	0.5
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0019	0.0068	0.0068
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0069	0.012
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0068	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0468	0.5
Brugia malayi	MH2 domain containing protein	0.0144	0.101	0.101
Echinococcus multilocularis	cathepsin L cysteine protease	0.0019	0.0068	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0068	0.0068
Entamoeba histolytica	cysteine proteinase, putative	0.0019	0.0068	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0068	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0013	0.0021	0.0021
Trypanosoma cruzi	major cysteine proteinase, putative	0.0057	0.0352	0.7098
Schistosoma mansoni	hypothetical protein	0.0019	0.0069	0.012
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0068	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0019	0.0068	0.0118
Entamoeba histolytica	cysteine protease, putative	0.0019	0.0068	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.101	0.101
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0019	0.0068	0.0118
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.1341	1	1
Schistosoma mansoni	microtubule-associated protein tau	0.0779	0.5783	1
Onchocerca volvulus	Cathepsin L homolog	0.0019	0.0068	1
Leishmania major	cathepsin L-like protease	0.0072	0.0468	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0068	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0379	0.0379
Brugia malayi	Cathepsin L-like precursor	0.0013	0.0021	0.0021
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0019	0.0068	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0019	0.0068	0.0118
Leishmania major	cathepsin L-like protease	0.0072	0.0468	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0068	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.101	0.101
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0068	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0068	1
Onchocerca volvulus		0.0019	0.0068	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0068	0.0068
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0068	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0235	0.0235
Echinococcus granulosus	microtubule associated protein 2	0.0779	0.5783	1
Brugia malayi	Papain family cysteine protease containing protein	0.0019	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.1341	1	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0235	0.0235
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0468	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0019	0.0068	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0068	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0068	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0068	1
Onchocerca volvulus		0.0019	0.0068	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0069	0.012
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0379	0.0379
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0068	0.0068

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	6.3096 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	20.5962 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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: CHEMBL1905562

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1535639