TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 338.814 | Formula: C17H11ClN4S
H donors: 0 H acceptors: 2 LogP: 3.53 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: C#Cc1cc2c(s1)n1c(CN=C2c2ccccc2Cl)nnc1C
InChi: 1S/C17H11ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h1,4-8H,9H2,2H3
InChiKey: GNNCDOBXOJMAGO-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	platelet-activating factor receptor	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	g-protein coupled receptor	platelet-activating factor receptor	342 aa	302 aa	22.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	Emopamil binding protein, putative	0.0278	0.3613	0.3547
Loa Loa (eye worm)	hypothetical protein	0.0381	0.5015	0.501
Echinococcus granulosus	dynamin 1 protein	0.0022	0.0101	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0294	0.0284
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0015	0.0011	0.0175
Trypanosoma cruzi	Emopamil binding protein, putative	0.0278	0.3613	0.3547
Loa Loa (eye worm)	hypothetical protein	0.01	0.1169	0.1159
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0745	1	1
Mycobacterium ulcerans	lipase LipD	0.0036	0.0294	0.5
Brugia malayi	Pre-SET motif family protein	0.0412	0.5442	0.5437
Onchocerca volvulus		0.0036	0.0294	0.0456
Leishmania major	C-8 sterol isomerase-like protein	0.0745	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0294	0.4706
Trichomonas vaginalis	esterase, putative	0.0036	0.0294	0.0315
Onchocerca volvulus		0.0036	0.0294	0.0456
Brugia malayi	Dynamin	0.0023	0.0124	0.0114
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0059	0.0613	0.5198
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0059	0.0613	0.5198
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.01	0.1169	1
Plasmodium vivax	dynamin-like protein, putative	0.0022	0.0101	0.1506
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0745	1	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0015	0.0011	0.0175
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0294	0.0315
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0294	0.5
Loa Loa (eye worm)	DRP-1 protein	0.0022	0.0101	0.0091
Onchocerca volvulus		0.0469	0.6221	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0294	0.0284
Echinococcus granulosus	histone lysine methyltransferase setb	0.0059	0.0613	0.5198
Brugia malayi	Dynamin	0.0023	0.0124	0.0114
Leishmania major	hypothetical protein, conserved	0.0036	0.0294	0.0195
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0613	0.0603
Entamoeba histolytica	dynamin-1-like protein, putative	0.0022	0.0101	0.5
Loa Loa (eye worm)	hypothetical protein	0.01	0.1169	0.1159
Leishmania major	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0278	0.3613	0.3547
Entamoeba histolytica	dynamin-like protein	0.0022	0.0101	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0229	0.2934	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0294	0.2446
Plasmodium vivax	dynamin protein, putative	0.0022	0.0101	0.1506
Onchocerca volvulus	Huntingtin homolog	0.0121	0.1456	0.2327
Plasmodium falciparum	dynamin-like protein	0.0022	0.0101	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0294	0.2446
Plasmodium vivax	SET domain protein, putative	0.0059	0.0613	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0294	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0294	0.0284
Schistosoma mansoni	dynamin	0.0023	0.0124	0.0981
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0059	0.0613	0.5198
Toxoplasma gondii	hypothetical protein	0.0015	0.0011	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0294	0.0284
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0294	0.0315
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0294	0.5
Toxoplasma gondii	dynamin-related protein DRPA	0.0022	0.0101	0.1655
Trypanosoma cruzi	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0278	0.3613	0.3547
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0294	0.0284
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0412	0.5442	0.5437
Echinococcus granulosus	dynamin	0.0022	0.0101	0.0783
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.01	0.1169	1
Plasmodium falciparum	dynamin-like protein	0.0022	0.0101	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0294	0.0284
Leishmania major	hypothetical protein, conserved	0.0278	0.3613	0.3547
Brugia malayi	beta-lactamase	0.0036	0.0294	0.0284
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0294	0.0195
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0294	0.0195
Giardia lamblia	Dynamin	0.0022	0.0101	0.5
Brugia malayi	Pre-SET motif family protein	0.0059	0.0613	0.0603
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0294	0.5
Schistosoma mansoni	dynamin	0.0023	0.0124	0.0981
Trichomonas vaginalis	set domain proteins, putative	0.0469	0.6221	1
Onchocerca volvulus		0.0036	0.0294	0.0456
Toxoplasma gondii	hypothetical protein	0.0015	0.0011	0.0175
Onchocerca volvulus		0.0059	0.0613	0.0969
Loa Loa (eye worm)	hypothetical protein	0.0745	1	1
Brugia malayi	beta-lactamase family protein	0.0036	0.0294	0.0284
Echinococcus granulosus	dynamin 1	0.0023	0.0124	0.0981
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0294	0.0284
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0059	0.0613	0.5198
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0294	0.0284
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.01	0.1169	1
Loa Loa (eye worm)	hypothetical protein	0.0121	0.1456	0.1446
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0059	0.0613	1
Loa Loa (eye worm)	hypothetical protein	0.0121	0.1456	0.1446
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0294	0.2446
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0015	0.0011	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0294	0.0195
Onchocerca volvulus		0.0278	0.3613	0.58
Brugia malayi	beta-lactamase family protein	0.0036	0.0294	0.0284
Brugia malayi	hypothetical protein	0.0121	0.1456	0.1446
Onchocerca volvulus	Huntingtin homolog	0.0121	0.1456	0.2327
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0294	0.0284
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0057	0.0583	0.4941
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0294	0.0315
Toxoplasma gondii	dynamin-related protein DRPB	0.0022	0.0101	0.1655
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0294	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0294	0.0315
Treponema pallidum	sodium- and chloride- dependent transporter	0.0015	0.0011	0.5
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.01	0.1169	1
Echinococcus multilocularis	dynamin 1	0.0023	0.0124	0.0981
Toxoplasma gondii	ABC1 family protein	0.0036	0.0294	0.4799
Brugia malayi	Dynamin central region family protein	0.0022	0.0101	0.0091
Schistosoma mansoni	dynamin	0.0022	0.0101	0.0783
Trypanosoma brucei	Emopamil binding protein, putative	0.0278	0.3613	0.3547
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0124	0.0114
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0059	0.0613	0.5198
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0294	0.5
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0294	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0294	0.2446
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0059	0.0613	0.5198
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0015	0.0011	0.0175
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.01	0.1169	1
Echinococcus multilocularis	dynamin 1 protein	0.0022	0.0101	0.0783
Trypanosoma cruzi	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0278	0.3613	0.3547
Echinococcus multilocularis	dynamin	0.0022	0.0101	0.0783

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 10 nM	In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.	ChEMBL.	2016721
IC50 (binding)	= 10 nM	In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.	ChEMBL.	2016721
ID50 (functional)	= 0.02 mg kg-1	In vivo inhibitory dose against PAF-induced bronchoconstriction in guinea pig upon intravenous administration after one-minute pre-treatment time.	ChEMBL.	2016721
Inhibition (functional)	= 9 %	In vivo inhibition against PAF-induced bronchoconstriction in guinea pig at 1 mg/kg dose upon peroral administration after one-minute pre-treatment time.	ChEMBL.	2016721

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: CHEMBL286217

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 45322