TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 359.742 | Formula: C16H11ClFN5O2
H donors: 0 H acceptors: 2 LogP: 3.33 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: C=CCn1nc2c(c1)c(=O)n(nn2)c1cc(OCC#C)c(cc1F)Cl
InChi: 1S/C16H11ClFN5O2/c1-3-5-22-9-10-15(20-22)19-21-23(16(10)24)13-8-14(25-6-4-2)11(17)7-12(13)18/h2-3,7-9H,1,5-6H2
InChiKey: HPPKWRVRPYCTCN-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

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
Schistosoma mansoni	serine/threonine protein kinase	0.0577	0.329	0.329
Schistosoma mansoni	hypothetical protein	0.0077	0.0382	0.0382
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0034	0.0131	0.0196
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0128	0.0128
Brugia malayi	hypothetical protein	0.0077	0.0382	0.0382
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0034	0.0131	0.0196
Echinococcus multilocularis	serine:threonine protein kinase MARK2	0.0577	0.329	0.4932
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0231	0.0231
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0077	0.0382	0.0573
Schistosoma mansoni	Smad4	0.0017	0.0036	0.0036
Schistosoma mansoni	hypothetical protein	0.0034	0.0131	0.0131
Brugia malayi	Pre-SET motif family protein	0.0033	0.0128	0.0128
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0231	0.0347
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0036	0.0036
Entamoeba histolytica	hypothetical protein	0.0077	0.0382	0.5
Echinococcus multilocularis	maternal embryonic leucine zipper kinase	0.1158	0.667	1
Echinococcus multilocularis	geminin	0.0173	0.0943	0.1413
Echinococcus granulosus	smad	0.0017	0.0036	0.0053
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0034	0.0131	0.0131
Brugia malayi	photoreceptor-specific nuclear receptor	0.0275	0.1532	0.1532
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0255	0.0255
Brugia malayi	Smad1	0.0017	0.0036	0.0036
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0128	0.0192
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0128	0.0128
Onchocerca volvulus		0.0264	0.1472	1
Onchocerca volvulus		0.0055	0.0255	0.1735
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0036	0.0036
Trichomonas vaginalis	CAMK family protein kinase	0.1158	0.667	0.6095
Schistosoma mansoni	hypothetical protein	0.0572	0.3264	0.3264
Trichomonas vaginalis	CAMK family protein kinase	0.173	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0231	0.0231
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0128	0.0128
Schistosoma mansoni	serine/threonine kinase	0.173	1	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0034	0.0131	0.0196
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.0231	0.0231
Brugia malayi	Pre-SET motif family protein	0.0232	0.1285	0.1285
Loa Loa (eye worm)	hypothetical protein	0.0572	0.3264	0.3264
Echinococcus granulosus	calcium activated potassium channel	0.0577	0.329	0.4932
Echinococcus granulosus	serine:threonine protein kinase MARK2	0.0577	0.329	0.4932
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0036	0.0036
Echinococcus multilocularis	hypothetical protein	0.0572	0.3264	0.4894
Brugia malayi	MH1 domain containing protein	0.0017	0.0036	0.0036
Schistosoma mansoni	hypothetical protein	0.0173	0.0943	0.0943
Entamoeba histolytica	hypothetical protein	0.0077	0.0382	0.5
Echinococcus granulosus	tumor protein p63	0.0377	0.2128	0.319
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0017	0.0036	0.0036
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0231	0.0347
Echinococcus granulosus	maternal embryonic leucine zipper kinase	0.1158	0.667	1
Trichomonas vaginalis	CAMK family protein kinase	0.1158	0.667	0.6095
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0905	0.5198	0.7793
Echinococcus multilocularis	smad	0.0017	0.0036	0.0053
Loa Loa (eye worm)	CAMK/CAMKL/MELK protein kinase	0.173	1	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0121	0.0181
Echinococcus multilocularis	calcium activated potassium channel	0.0577	0.329	0.4932
Brugia malayi	Kinase associated domain 1 family protein	0.0572	0.3264	0.3264
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.0231	0.0231
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0555	0.0555
Echinococcus granulosus	serine:threonine protein kinase MARK2	0.0577	0.329	0.4932
Entamoeba histolytica	hypothetical protein	0.0077	0.0382	0.5
Loa Loa (eye worm)	MH1 domain-containing protein	0.0017	0.0036	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0358	0.0358
Plasmodium vivax	SET domain protein, putative	0.0033	0.0128	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0577	0.329	0.329
Echinococcus multilocularis	tumor protein p63	0.0377	0.2128	0.319
Echinococcus multilocularis	Smad4	0.0017	0.0036	0.0053
Echinococcus granulosus	mothers against decapentaplegic 5	0.0017	0.0036	0.0053
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0231	0.0347
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0128	0.0192
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0128	0.5
Brugia malayi	MH2 domain containing protein	0.0017	0.0036	0.0036
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0231	0.0231
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0107	0.0555	0.0555
Brugia malayi	MH2 domain containing protein	0.0017	0.0036	0.0036
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0077	0.0382	0.0573
Schistosoma mansoni	cellular tumor antigen P53	0.0055	0.0255	0.0255
Schistosoma mansoni	serine/threonine protein kinase	0.0577	0.329	0.329
Schistosoma mansoni	smad	0.0017	0.0036	0.0036
Loa Loa (eye worm)	MH2 domain-containing protein	0.0255	0.142	0.142
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0131	0.0131
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0034	0.0131	0.0131
Echinococcus granulosus	geminin	0.0173	0.0943	0.1413
Schistosoma mansoni	hypothetical protein	0.0073	0.0358	0.0358
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0128	0.0128
Echinococcus multilocularis	serine:threonine protein kinase MARK2	0.0577	0.329	0.4932
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0232	0.1285	0.1285
Schistosoma mansoni	hypothetical protein	0.0173	0.0943	0.0943
Schistosoma mansoni	hypothetical protein	0.0572	0.3264	0.3264
Onchocerca volvulus		0.0033	0.0128	0.0871
Brugia malayi	MH1 domain containing protein	0.0017	0.0036	0.0036
Loa Loa (eye worm)	transcription factor SMAD2	0.0255	0.142	0.142
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0128	0.0192
Schistosoma mansoni	serine/threonine protein kinase	0.0577	0.329	0.329
Schistosoma mansoni	hypothetical protein	0.0034	0.0131	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0275	0.1532	0.1532
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0034	0.0131	0.0196
Brugia malayi	MH2 domain containing protein	0.0255	0.142	0.142
Schistosoma mansoni	transcription factor LCR-F1	0.0077	0.0382	0.0382
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0128	0.0128
Echinococcus granulosus	GPCR family 2	0.0034	0.0131	0.0196
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0017	0.0036	0.0053
Schistosoma mansoni	hypothetical protein	0.0034	0.0131	0.0131
Loa Loa (eye worm)	Smad1	0.0017	0.0036	0.0036
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0107	0.0555	0.0555
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0107	0.0555	0.0555
Schistosoma mansoni	serine/threonine protein kinase	0.0577	0.329	0.329
Brugia malayi	latrophilin 2 splice variant baaae	0.0073	0.0358	0.0358
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0017	0.0036	0.0053
Echinococcus multilocularis	GPCR, family 2	0.0034	0.0131	0.0196
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0017	0.0036	0.0053
Entamoeba histolytica	hypothetical protein	0.0077	0.0382	0.5
Schistosoma mansoni	hypothetical protein	0.0034	0.0131	0.0131
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0231	0.0347
Brugia malayi	Latrophilin receptor protein 2	0.0034	0.0131	0.0131
Echinococcus granulosus	Smad4	0.0017	0.0036	0.0053
Loa Loa (eye worm)	MH2 domain-containing protein	0.0017	0.0036	0.0036

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4.51	Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy	ChEMBL.	18808144

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: CHEMBL2253327

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1842621