TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 456.495 | Formula: C29H20N4O2
H donors: 2 H acceptors: 2 LogP: 5.11 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C1Nc2c(/C/1=N\c1ccc(cc1)Cc1cccc(c1)/N=C\1/C(=O)Nc3c1cccc3)cccc2
InChi: 1S/C29H20N4O2/c34-28-26(22-8-1-3-10-24(22)32-28)30-20-14-12-18(13-15-20)16-19-6-5-7-21(17-19)31-27-23-9-2-4-11-25(23)33-29(27)35/h1-15,17H,16H2,(H,30,32,34)(H,31,33,35)
InChiKey: QAPVEEVOVZGPEI-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
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0138	0.0138
Echinococcus granulosus	serine:threonine protein kinase N2	0.0031	0.0031	0.0031
Entamoeba histolytica	protein kinase, putative	0.0031	0.0031	1
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0047	0.0138	0.0138
Toxoplasma gondii	AGC kinase	0.0031	0.0031	0.0551
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0247	0.157	0.157
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0555	0.0555
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0031	0.0031
Echinococcus granulosus	carbonic anhydrase	0.0105	0.0555	0.0555
Echinococcus multilocularis	carbonic anhydrase	0.0105	0.0555	0.0555
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0031	0.0031	0.0031
Schistosoma mansoni	hypothetical protein	0.0047	0.0138	0.0881
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0247	0.157	0.157
Toxoplasma gondii	hypothetical protein	0.0105	0.0555	1
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0031	0.0031	0.0031
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0031	0.0031	0.0031
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0047	0.0138	0.0881
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0031	0.0031
Brugia malayi	Protein kinase domain containing protein	0.0031	0.0031	0.0031
Echinococcus multilocularis	carbonic anhydrase	0.0105	0.0555	0.0555
Entamoeba histolytica	protein kinase, putative	0.0031	0.0031	1
Echinococcus granulosus	NDR protein kinase	0.0031	0.0031	0.0031
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0247	0.157	1
Trypanosoma cruzi	hypothetical protein, conserved	0.143	1	1
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.0185	0.1128	0.1128
Brugia malayi	p70 ribosomal S6 kinase beta	0.0031	0.0031	0.0031
Trypanosoma brucei	carbonic anhydrase-like protein	0.0247	0.157	0.157
Brugia malayi	Hr1 repeat family protein	0.0031	0.0031	0.0031
Brugia malayi	Protein kinase domain containing protein	0.0031	0.0031	0.0031
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0105	0.0555	0.0555
Entamoeba histolytica	protein kinase, putative	0.0031	0.0031	1
Trypanosoma brucei	lipase domain protein, putative	0.143	1	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0247	0.157	0.157
Schistosoma mansoni	atypical protein kinase C	0.0031	0.0031	0.0195
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0216	0.1347	0.1347
Onchocerca volvulus	Deterin homolog	0.0047	0.0138	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0555	0.0555
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0031	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0031	0.0031
Plasmodium falciparum	carbonic anhydrase	0.0105	0.0555	1
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0047	0.0138	0.0138
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0031	0.0031	0.0031
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0031	0.0031	0.0031
Schistosoma mansoni	serine/threonine protein kinase	0.0032	0.0032	0.0205
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0105	0.0555	0.0555
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0031	0.0031	0.0031
Schistosoma mansoni	serine/threonine protein kinase	0.0031	0.0031	0.0195
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0047	0.0138	0.0138
Leishmania major	carbonic anhydrase-like protein	0.0247	0.157	0.157
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0031	0.0031
Trichomonas vaginalis	lipase containing protein, putative	0.143	1	1
Trypanosoma brucei	lipase domain protein, putative	0.143	1	1
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0216	0.1347	0.1347
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0031	0.0031
Schistosoma mansoni	serine/threonine protein kinase	0.0031	0.0031	0.0195
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0031	0.0031	0.0031
Echinococcus multilocularis	protein kinase c epsilon type	0.0031	0.0031	0.0031
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0031	0.0026	0.0026
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0031	0.0031
Echinococcus multilocularis	carbonic anhydrase II	0.0247	0.157	0.157
Schistosoma mansoni	carbonic anhydrase	0.0105	0.0555	0.3537
Echinococcus granulosus	protein kinase c epsilon type	0.0031	0.0031	0.0031
Entamoeba histolytica	protein kinase, putative	0.0031	0.0031	1
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0031	0.0031	0.0031
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0031	0.0031	0.0031
Echinococcus multilocularis	carbonic anhydrase	0.0105	0.0555	0.0555
Echinococcus multilocularis	protein kinase c iota type	0.0031	0.0031	0.0031
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0031	0.0031	0.0031
Leishmania major	hypothetical protein, conserved	0.143	1	1
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0047	0.0138	0.0138
Echinococcus granulosus	carbonic anhydrase II	0.0247	0.157	0.157
Brugia malayi	ribosomal protein S6 kinase alpha 3	0.0185	0.1128	0.1128
Trypanosoma cruzi	hypothetical protein, conserved	0.143	1	1
Echinococcus granulosus	inhibitor of apoptosis protein	0.0047	0.0138	0.0138
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0031	0.0031	0.0031
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0031	0.0031	0.0031
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0105	0.0555	0.0555
Schistosoma mansoni	serine/threonine protein kinase	0.0031	0.0031	0.0195
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0105	0.0555	0.0555
Echinococcus granulosus	Protein kinase C brain isozyme	0.0031	0.0031	0.0031
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0031	0.0031
Loa Loa (eye worm)	carbonic anhydrase 3	0.0247	0.157	0.157
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0031	0.0031	0.0031
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0247	0.157	1
Brugia malayi	Protein kinase domain containing protein	0.0031	0.0031	0.0031
Echinococcus multilocularis	serine threonine protein kinase	0.0031	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0138	0.0138
Echinococcus granulosus	sn1 specific diacylglycerol lipase beta	0.143	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0031	0.0031	0.0195
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0105	0.0555	0.0555
Onchocerca volvulus		0.143	1	1
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0555	0.0555
Echinococcus granulosus	carbonic anhydrase	0.0105	0.0555	0.0555
Trichomonas vaginalis	lipase containing protein, putative	0.143	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0216	0.1347	0.8584
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0031	0.0031
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0031	0.0031
Schistosoma mansoni	carbonic anhydrase-related	0.0105	0.0555	0.3537
Giardia lamblia	Kinase, AGC AKT	0.0185	0.1128	1
Plasmodium vivax	hypothetical protein, conserved	0.0027	0	0.5
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0247	0.157	0.157
Echinococcus granulosus	protein kinase C gamma type	0.0031	0.0031	0.0031
Schistosoma mansoni	serine/threonine protein kinase	0.0031	0.0031	0.0195
Echinococcus granulosus	protein kinase c iota type	0.0031	0.0031	0.0031
Schistosoma mansoni	hypothetical protein	0.0105	0.0555	0.3537
Onchocerca volvulus		0.0047	0.0138	0.0138
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0031	0.0031
Echinococcus multilocularis	sn1 specific diacylglycerol lipase beta	0.143	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0031	0.0031
Schistosoma mansoni	serine/threonine kinase	0.0031	0.0031	0.0195
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0031	0.0031
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0216	0.1347	0.1347
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0031	0.0031	0.0031
Schistosoma mansoni	carbonic anhydrase-related	0.0105	0.0555	0.3537
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0047	0.0138	0.0138
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0105	0.0555	0.0555
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0031	0.0031	0.0031
Echinococcus granulosus	carbonic anhydrase	0.0105	0.0555	0.0555
Loa Loa (eye worm)	lipase	0.143	1	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0247	0.157	0.157
Schistosoma mansoni	carbonic anhydrase-related	0.0105	0.0555	0.3537
Brugia malayi	protein kinase C II.	0.0031	0.0031	0.0031
Schistosoma mansoni	inhibitor of apoptosis protein	0.0047	0.0138	0.0881

Activities

Activity type	Activity value	Assay description	Source	Reference
MCC (ADMET)	>= 16 ug ml-1	Cytotoxicity against Homo sapiens (human) HeLa cells	ChEMBL.	No reference
MIC (functional)	< 50 ug ml-1	Antibacterial activity against Escherichia coli CIP 54127	ChEMBL.	No reference
MIC (functional)	< 50 ug ml-1	Antifungal activity against Candida albicans CIP 1180-79	ChEMBL.	No reference
MIC (functional)	< 50 ug ml-1	Antifungal activity against Saccharomyces cerevisiae ATCC 28383	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: CHEMBL2282142

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 1801968