TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 303.315 | Formula: C18H13N3O2
H donors: 3 H acceptors: 2 LogP: 2.73 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1c[nH]c2c(c1=O)cccc2)Nc1ccc2c(c1)cc[nH]2
InChi: 1S/C18H13N3O2/c22-17-13-3-1-2-4-16(13)20-10-14(17)18(23)21-12-5-6-15-11(9-12)7-8-19-15/h1-10,19H,(H,20,22)(H,21,23)
InChiKey: PIXCZJVPKHUCFR-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cystic fibrosis transmembrane conductance regulator (ATP-binding cassette sub-family C, member 7)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium vivax	multidrug resistance-associated protein 1, putative	Get druggable targets OG5_140335	All targets in OG5_140335
Cryptosporidium parvum	ATP-binding cassette, sub-family C (CFTR/MRP), member 2; Canalicular multispecific organic anion transporter; multidrug resist	Get druggable targets OG5_140335	All targets in OG5_140335

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)	carboxylesterase	0.0034	0.0872	0.1564
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0003	0	0.5
Entamoeba histolytica	P-glycoprotein 6, putative	0.0003	0	0.5
Plasmodium falciparum	multidrug resistance protein 1	0.0003	0	0.5
Trypanosoma cruzi	ABC transporter of the mitochondrion, putative	0.0003	0	0.5
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0003	0	0.5
Brugia malayi	Carboxylesterase family protein	0.0034	0.0872	0.1564
Brugia malayi	hypothetical protein	0.0034	0.0872	0.1564
Leishmania major	ATP-binding cassette protein subfamily B, member 1, putative	0.0003	0	0.5
Onchocerca volvulus		0.0034	0.0872	1
Plasmodium falciparum	ABC transporter B family member 4, putative	0.0003	0	0.5
Giardia lamblia	Multidrug resistance-associated protein 1	0.0003	0	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0034	0.0872	0.1564
Echinococcus granulosus	neuroligin	0.0034	0.0872	0.1564
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0034	0.0872	0.1564
Echinococcus granulosus	acetylcholinesterase	0.02	0.5576	1
Schistosoma mansoni	acetylcholinesterase	0.0034	0.0872	0.1564
Toxoplasma gondii	ABC transporter, putative	0.0003	0	0.5
Echinococcus multilocularis	acetylcholinesterase	0.02	0.5576	1
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0003	0	0.5
Brugia malayi	Carboxylesterase family protein	0.0034	0.0872	0.1564
Loa Loa (eye worm)	hypothetical protein	0.02	0.5576	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0003	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0872	0.1564
Entamoeba histolytica	hypothetical protein	0.0003	0	0.5
Entamoeba histolytica	P-glycoprotein 5, putative	0.0003	0	0.5
Plasmodium falciparum	multidrug resistance-associated protein 1	0.0003	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0872	0.1564
Trypanosoma brucei	ABC transporter of the mitochondrion, putative	0.0003	0	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.02	0.5576	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0034	0.0872	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0003	0	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0034	0.0872	0.1564
Leishmania major	ATP-binding cassette protein subfamily B, member 3, putative	0.0003	0	0.5
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0003	0	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0034	0.0872	1
Echinococcus granulosus	acetylcholinesterase	0.02	0.5576	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.0003	0	0.5
Plasmodium falciparum	multidrug resistance-associated protein 2	0.0003	0	0.5
Toxoplasma gondii	ABC transporter family protein	0.0003	0	0.5
Entamoeba histolytica	P-glycoprotein-2	0.0003	0	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0034	0.0872	0.1564
Entamoeba histolytica	P-glycoprotein-2	0.0003	0	0.5
Plasmodium falciparum	ABC transporter B family member 3, putative	0.0003	0	0.5
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0003	0	0.5
Loa Loa (eye worm)	carboxylesterase	0.02	0.5576	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.02	0.5576	1
Giardia lamblia	MRP-like ABC transporter	0.0003	0	0.5
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0003	0	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0034	0.0872	0.1564
Echinococcus multilocularis	acetylcholinesterase	0.02	0.5576	1
Brugia malayi	Carboxylesterase family protein	0.0034	0.0872	0.1564
Onchocerca volvulus		0.0034	0.0872	1
Echinococcus granulosus	carboxylesterase 5A	0.02	0.5576	1
Onchocerca volvulus		0.0034	0.0872	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0034	0.0872	0.1564
Schistosoma mansoni	BC026374 protein (S09 family)	0.0034	0.0872	0.1564
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0003	0	0.5
Entamoeba histolytica	P-glyco protein 6, putative	0.0003	0	0.5
Leishmania major	ATP-binding cassette protein subfamily C, member 8, putative	0.0003	0	0.5
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0003	0	0.5
Loa Loa (eye worm)	carboxylesterase	0.0034	0.0872	0.1564
Entamoeba histolytica	P-glycoprotein-5	0.0003	0	0.5
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0003	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0872	0.1564
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.0003	0	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0034	0.0872	0.1564
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0034	0.0872	0.1564
Plasmodium falciparum	ABC transporter B family member 7, putative	0.0003	0	0.5
Toxoplasma gondii	ATP-binding cassette sub-family B member 5	0.0003	0	0.5
Brugia malayi	Carboxylesterase family protein	0.02	0.5576	1
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0003	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0872	0.1564
Trypanosoma brucei	ABC transporter, mitochondrial, putative	0.0003	0	0.5
Entamoeba histolytica	ABC transporter, putative	0.0003	0	0.5
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0003	0	0.5
Entamoeba histolytica	multidrug resistance protein, putative	0.0003	0	0.5
Onchocerca volvulus		0.0034	0.0872	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0003	0	0.5
Plasmodium falciparum	ABC transporter B family member 6, putative	0.0003	0	0.5
Leishmania major	pentamidine resistance protein 1	0.0003	0	0.5
Leishmania major	ABC-thiol transporter	0.0003	0	0.5
Leishmania major	p-glycoprotein e	0.0003	0	0.5
Onchocerca volvulus		0.0034	0.0872	1
Schistosoma mansoni	gliotactin	0.0034	0.0872	0.1564
Entamoeba histolytica	P-glycoprotein-1	0.0003	0	0.5
Trypanosoma brucei	multidrug resistance protein E	0.0003	0	0.5
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0003	0	0.5
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0003	0	0.5
Mycobacterium ulcerans	carboxylesterase, LipT	0.0034	0.0872	1
Plasmodium falciparum	multidrug resistance protein 2	0.0003	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.02	0.5576	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0034	0.0872	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.02	0.5576	1
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0003	0	0.5
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0003	0	0.5
Echinococcus multilocularis	neuroligin	0.0034	0.0872	0.1564
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0872	0.1564
Entamoeba histolytica	P-glycoprotein 6, putative	0.0003	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0872	0.1564
Trypanosoma cruzi	ABC transporter, mitochondrial, putative	0.0003	0	0.5
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0003	0	0.5
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0003	0	0.5
Trypanosoma brucei	p-glycoprotein	0.0003	0	0.5
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.0003	0	0.5
Brugia malayi	Carboxylesterase family protein	0.02	0.5576	1
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0003	0	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0034	0.0872	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0872	0.1564
Echinococcus granulosus	para nitrobenzyl esterase	0.0034	0.0872	0.1564
Trichomonas vaginalis	spcc417.12 protein, putative	0.0034	0.0872	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0034	0.0872	0.1564
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0003	0	0.5
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0003	0	0.5
Entamoeba histolytica	P-glycoprotein-2, putative	0.0003	0	0.5
Leishmania major	p-glycoprotein	0.0003	0	0.5
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0003	0	0.5
Brugia malayi	Carboxylesterase family protein	0.0034	0.0872	0.1564
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0003	0	0.5
Plasmodium falciparum	ABC transporter B family member 5, putative	0.0003	0	0.5
Giardia lamblia	ABC transporter, putative	0.0003	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 6.1 uM	Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay	ChEMBL.	25441013

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: CHEMBL3356634

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 942744