TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 397.429 | Formula: C23H19N5O2
H donors: 1 H acceptors: 3 LogP: 3.16 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C1CC(=NN1C(=O)c1ccncc1)c1nc2c([nH]1)cccc2
InChi: 1S/C23H19N5O2/c1-30-17-8-6-15(7-9-17)21-14-20(22-25-18-4-2-3-5-19(18)26-22)27-28(21)23(29)16-10-12-24-13-11-16/h2-13,21H,14H2,1H3,(H,25,26)
InChiKey: GWVKEFHIYGZNSK-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	0.0015	0.0065	0.0065
Schistosoma mansoni	cercarial elastase (S01 family)	0.0217	1	1
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0217	1	1
Brugia malayi	Probable calcium-transporting ATPase KIAA0703	0.0015	0.0065	0.0065
Toxoplasma gondii	plasma membrane-type Ca(2+)-ATPase A1 PMCAA1	0.0025	0.0548	0.6455
Onchocerca volvulus		0.0046	0.161	0.0832
Loa Loa (eye worm)	hypothetical protein	0.0217	1	1
Brugia malayi	Trypsin family protein	0.0217	1	1
Plasmodium falciparum	non-SERCA-type Ca2+ -transporting P-ATPase	0.0031	0.0849	1
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 1	0.0031	0.0849	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0217	1	1
Entamoeba histolytica	Plasma membrane calcium-transporting ATPase, putative	0.0031	0.0849	1
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0217	1	1
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0025	0.0548	0.6455
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0031	0.0849	1
Echinococcus multilocularis	nervana 2	0.0046	0.161	0.1123
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0849	0.0849
Toxoplasma gondii	calcium-translocating P-type ATPase, PMCA-type protein	0.0031	0.0849	1
Toxoplasma gondii	P-type ATPase4, putative	0.0031	0.0849	1
Echinococcus granulosus	sodium:potassium transporting ATPase subunit	0.0046	0.161	0.1123
Brugia malayi	Trypsin-like protease protein 5	0.0217	1	1
Echinococcus granulosus	transmembrane protease serine 3	0.0217	1	1
Trypanosoma brucei	P-type H+-ATPase, putative	0.002	0.0301	0.3012
Loa Loa (eye worm)	calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type	0.0015	0.0065	0.0065
Mycobacterium ulcerans	hypothetical protein	0.0217	1	1
Echinococcus granulosus	enteropeptidase	0.0217	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0217	1	1
Leishmania major	vacuolar-type Ca2 -ATPase, putative	0.0031	0.0849	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0217	1	1
Brugia malayi	Na,K-ATPase alpha subunit	0.0031	0.0849	0.0849
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0031	0.0849	1
Trypanosoma cruzi	calcium-transporting ATPase, putative	0.0015	0.0065	0.0762
Brugia malayi	Trypsin family protein	0.0217	1	1
Schistosoma mansoni	sodium / potassium ATPase beta chain	0.0046	0.161	0.1123
Giardia lamblia	Plasma membrane calcium-transporting ATPase 2	0.0031	0.0849	1
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0025	0.0548	0.4509
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0046	0.161	0.1123
Trypanosoma cruzi	Calcium ATPase SERCA-like	0.0031	0.0849	1
Mycobacterium leprae	PROBABLE CATION-TRANSPORTER ATPASE I CTPI	0.0021	0.0366	0.5
Leishmania major	P-type ATPase, putative	0.0025	0.0548	0.4509
Schistosoma mansoni	cercarial elastase (S01 family)	0.0217	1	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0046	0.161	0.1123
Entamoeba histolytica	Plasma membrane calcium-transporting ATPase, putative	0.0031	0.0849	1
Brugia malayi	hypothetical protein	0.0217	1	1
Echinococcus multilocularis	calcium transporting ATPase type 2C member	0.0031	0.0849	0.0318
Onchocerca volvulus		0.0217	1	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0046	0.161	0.1123
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0217	1	1
Loa Loa (eye worm)	trypsin family protein	0.0217	1	1
Mycobacterium tuberculosis	Possible metal cation transporting P-type ATPase CtpH	0.0021	0.0366	0.5
Loa Loa (eye worm)	hypothetical protein	0.0046	0.161	0.161
Echinococcus granulosus	sarco:endoplasmic reticulum calcium ATPase	0.0031	0.0849	0.0318
Trypanosoma brucei	P-type H+-ATPase, putative	0.002	0.0301	0.3012
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0046	0.161	0.1123
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0031	0.0849	1
Schistosoma mansoni	hypothetical protein	0.0217	1	1
Schistosoma mansoni	transmemberane protein	0.0046	0.161	0.1123
Echinococcus multilocularis	Tetracycline resistance leader peptide, TetL	0.0031	0.0849	0.0318
Echinococcus granulosus	nervana 2	0.0046	0.161	0.1123
Plasmodium vivax	calcium-transporting ATPase, putative	0.0031	0.0849	0.5
Entamoeba histolytica	plasma membrane calcium-transporting ATPase 1, putative	0.0017	0.0191	0.2249
Echinococcus multilocularis	glycoprotein Antigen 5	0.0217	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0217	1	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0046	0.161	0.1123
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0025	0.0548	0.6455
Loa Loa (eye worm)	calcium ATPase	0.0017	0.0191	0.0191
Trypanosoma cruzi	P-type H+-ATPase, putative	0.002	0.0301	0.3545
Onchocerca volvulus		0.0046	0.161	0.0832
Echinococcus multilocularis	transmembrane protease serine 3	0.0217	1	1
Echinococcus granulosus	Mastin	0.0217	1	1
Entamoeba histolytica	calcium-transporting P-type ATPase, putative	0.0031	0.0849	1
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0217	1	1
Echinococcus multilocularis	sarco:endoplasmic reticulum calcium ATPase	0.0031	0.0849	0.0318
Echinococcus granulosus	nervana 2	0.0046	0.161	0.1123
Schistosoma mansoni	cercarial elastase (S01 family)	0.0217	1	1
Brugia malayi	Sodium/potassium-transporting ATPase alpha chain, putative	0.0021	0.0366	0.0366
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0217	1	1
Toxoplasma gondii	sarco/endoplasmic reticulum Ca2+-ATPase	0.0031	0.0849	1
Mycobacterium ulcerans	metal cation-transporting p-type ATPase F, CtpF	0.0031	0.0849	0.0502
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0031	0.0849	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0217	1	1
Brugia malayi	Trypsin family protein	0.0217	1	1
Brugia malayi	Membrane calcium atpase protein 3	0.0025	0.0548	0.0548
Trypanosoma brucei	calcium-translocating P-type ATPase	0.0025	0.0548	0.6163
Entamoeba histolytica	Plasma membrane calcium-transporting ATPase, putative	0.0031	0.0849	1
Loa Loa (eye worm)	hypothetical protein	0.0217	1	1
Echinococcus granulosus	nervana 2	0.0046	0.161	0.1123
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0031	0.0849	1
Echinococcus multilocularis	nervana 2	0.0046	0.161	0.1123
Onchocerca volvulus		0.0217	1	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0046	0.161	0.1123
Schistosoma mansoni	cercarial elastase (S01 family)	0.0217	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0217	1	1
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0031	0.0849	1
Onchocerca volvulus		0.0217	1	1
Schistosoma mansoni	ATPase	0.0031	0.0849	0.0318
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0031	0.0849	1
Trichomonas vaginalis	cation-transporting ATPase fungi, putative	0.0031	0.0849	1
Onchocerca volvulus		0.0217	1	1
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0046	0.161	0.1123
Echinococcus multilocularis	enteropeptidase	0.0217	1	1
Leishmania major	calcium motive p-type ATPase, putative	0.0025	0.0548	0.4509
Echinococcus multilocularis	sodium:potassium transporting ATPase subunit	0.0046	0.161	0.1123
Onchocerca volvulus		0.0217	1	1
Schistosoma mansoni	Na+/K+ transporting ATPase subunit alpha	0.0031	0.0849	0.0318
Loa Loa (eye worm)	hypothetical protein	0.0217	1	1
Loa Loa (eye worm)	hypothetical protein	0.0217	1	1
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0217	1	1
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 2	0.0031	0.0849	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.161	0.161
Trypanosoma brucei	vacuolar-type Ca2+-ATPase, putative	0.0031	0.0849	1
Loa Loa (eye worm)	hypothetical protein	0.0217	1	1
Echinococcus multilocularis	nervana 2	0.0046	0.161	0.1123
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0046	0.161	0.1123
Leishmania major	vacuolar-type Ca2 -ATPase, putative	0.0031	0.0849	1
Brugia malayi	Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type	0.0025	0.0548	0.0548
Schistosoma mansoni	cercarial elastase (S01 family)	0.0217	1	1
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0031	0.0849	1
Brugia malayi	haloacid dehalogenase-like hydrolase family protein	0.0017	0.0191	0.0191
Toxoplasma gondii	P-type ATPase PMA1	0.002	0.0301	0.3545
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0849	0.0849
Echinococcus multilocularis	nervana 2	0.0046	0.161	0.1123
Trypanosoma brucei	calcium motive p-type ATPase, putative	0.0025	0.0548	0.6163
Schistosoma mansoni	ATPase	0.0031	0.0849	0.0318
Schistosoma mansoni	hypothetical protein	0.0217	1	1
Loa Loa (eye worm)	hypothetical protein	0.0217	1	1
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0217	1	1
Loa Loa (eye worm)	Na,K-ATPase alpha subunit	0.0031	0.0849	0.0849
Mycobacterium ulcerans	metal cation transporter p-type ATPase a	0.0031	0.0849	0.0502
Echinococcus granulosus	nervana 2	0.0046	0.161	0.1123
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0031	0.0849	1
Echinococcus granulosus	glycoprotein Antigen 5	0.0217	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0217	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0217	1	1
Brugia malayi	E1-E2 ATPase family protein	0.002	0.0301	0.0301
Leishmania major	calcium-translocating P-type ATPase	0.0031	0.0849	1
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0046	0.161	0.1123
Echinococcus granulosus	plasma membrane calcium transporting ATPase 2	0.0031	0.0849	0.0318
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0217	1	1
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0031	0.0849	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0217	1	1
Entamoeba histolytica	plasma membrane calcium ion-transporting ATPase, putative	0.0017	0.0191	0.2249
Leishmania major	calcium-transporting ATPase, putative	0.0025	0.0548	0.4509
Loa Loa (eye worm)	hypothetical protein	0.0217	1	1
Echinococcus multilocularis	Mastin	0.0217	1	1
Onchocerca volvulus		0.0217	1	1
Plasmodium vivax	P-type ATPase4, putative	0.0031	0.0849	0.5
Trypanosoma cruzi	P-type H+-ATPase, putative	0.002	0.0301	0.3545
Echinococcus granulosus	calcium transporting ATPase type 2C member	0.0031	0.0849	0.0318
Loa Loa (eye worm)	E1-E2 ATPase	0.002	0.0301	0.0301
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0217	1	1
Loa Loa (eye worm)	sodium/potassium-transporting ATPase subunit alpha	0.0021	0.0366	0.0366
Schistosoma mansoni	cercarial elastase (S01 family)	0.0217	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 100 ug ml-1	Antimicrobial activity against Escherichia coli MTCC 443 after 24 to 48 hr by serial broth dilution method	ChEMBL.	No reference
MIC (functional)	= 500 ug ml-1	Antimicrobial activity against Candida albicans MTCC 227 after 72 hr by serial broth dilution method	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: CHEMBL2237726

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 1813287