TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 417.46 | Formula: C23H23N5O3
H donors: 0 H acceptors: 3 LogP: 0.41 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O=c1n(C)c2nc3/C(=C/c4cccn4C)/COCc3c(c2c(=O)n1C)c1cccn1C
InChi: 1S/C23H23N5O3/c1-25-9-5-7-15(25)11-14-12-31-13-16-18(17-8-6-10-26(17)2)19-21(24-20(14)16)27(3)23(30)28(4)22(19)29/h5-11H,12-13H2,1-4H3/b14-11+
InChiKey: TZVVHULLBJCGDW-SDNWHVSQSA-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
Brugia malayi	Muscleblind-like protein	0.0144	0.2707	0.2707
Giardia lamblia	Kinase, PLK	0.0091	0.1471	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0077	0.1144	0.1144
Schistosoma mansoni	kinase	0.0046	0.0425	0.0425
Schistosoma mansoni	BC026374 protein (S09 family)	0.0077	0.1144	0.1144
Echinococcus multilocularis	para nitrobenzyl esterase	0.0077	0.1144	0.1144
Onchocerca volvulus		0.0077	0.1144	0.778
Loa Loa (eye worm)	hypothetical protein	0.0457	1	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1144	0.1144
Onchocerca volvulus		0.0077	0.1144	0.778
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0469	0.0469
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.1471	1
Schistosoma mansoni	jumonji domain containing protein	0.0073	0.1052	0.1052
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0077	0.1144	0.1144
Brugia malayi	jmjC domain containing protein	0.0034	0.0138	0.0138
Trypanosoma cruzi	polo-like protein kinase, putative	0.0091	0.1471	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0028	0	0.5
Echinococcus multilocularis	muscleblind protein	0.0144	0.2707	0.2707
Echinococcus multilocularis	neuroligin	0.0077	0.1144	0.1144
Echinococcus granulosus	BC026374 protein S09 family	0.0077	0.1144	0.1144
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.1471	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1144	0.1144
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0077	0.1144	0.1144
Echinococcus granulosus	para nitrobenzyl esterase	0.0077	0.1144	0.1144
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.1471	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0077	0.1144	0.1144
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0091	0.1471	0.1471
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0077	0.1144	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0091	0.1471	0.1471
Loa Loa (eye worm)	carboxylesterase	0.0077	0.1144	0.1144
Trichomonas vaginalis	spcc417.12 protein, putative	0.0077	0.1144	0.6961
Onchocerca volvulus		0.0077	0.1144	0.778
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0077	0.1144	0.6961
Echinococcus multilocularis	acetylcholinesterase	0.0457	1	1
Loa Loa (eye worm)	hypothetical protein	0.0144	0.2707	0.2707
Echinococcus granulosus	acetylcholinesterase	0.0457	1	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0077	0.1144	0.5
Echinococcus granulosus	acetylcholinesterase	0.0457	1	1
Onchocerca volvulus		0.0077	0.1144	0.778
Echinococcus granulosus	muscleblind protein	0.0144	0.2707	0.2707
Brugia malayi	Carboxylesterase family protein	0.0077	0.1144	0.1144
Brugia malayi	Carboxylesterase family protein	0.0077	0.1144	0.1144
Toxoplasma gondii	PHD-finger domain-containing protein	0.0028	0	0.5
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0091	0.1471	1
Brugia malayi	Carboxylesterase family protein	0.0077	0.1144	0.1144
Loa Loa (eye worm)	acetylcholinesterase 1	0.0457	1	1
Brugia malayi	serine/threonine-protein kinase plk-2	0.0091	0.1471	0.1471
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0077	0.1144	0.1144
Brugia malayi	hypothetical protein	0.0077	0.1144	0.1144
Brugia malayi	Carboxylesterase family protein	0.0077	0.1144	0.1144
Onchocerca volvulus		0.0077	0.1144	0.778
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1144	0.1144
Echinococcus granulosus	carboxylesterase 5A	0.0457	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.1471	1
Trypanosoma brucei	polo-like protein kinase	0.0091	0.1471	0.5
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0091	0.1471	0.5
Loa Loa (eye worm)	hypothetical protein	0.0144	0.2707	0.2707
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1144	0.1144
Brugia malayi	jmjC domain containing protein	0.0092	0.1494	0.1494
Mycobacterium ulcerans	carboxylesterase, LipT	0.0077	0.1144	0.5
Echinococcus granulosus	neuroligin	0.0077	0.1144	0.1144
Loa Loa (eye worm)	jmjC domain-containing protein	0.0058	0.0699	0.0699
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0092	0.1494	0.1494
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0091	0.1471	0.1471
Schistosoma mansoni	gliotactin	0.0077	0.1144	0.1144
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0077	0.1144	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0077	0.1144	0.1144
Echinococcus multilocularis	acetylcholinesterase	0.0457	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0138	0.0138
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.1471	1
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0091	0.1471	0.5
Echinococcus multilocularis	jumonji domain containing protein	0.0039	0.0257	0.0257
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0077	0.1144	0.1144
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.1471	1
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0091	0.1471	0.1471
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0138	0.0138
Echinococcus multilocularis	carboxylesterase 5A	0.0457	1	1
Loa Loa (eye worm)	carboxylesterase	0.0457	1	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0034	0.0138	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1144	0.1144
Plasmodium falciparum	phd finger protein, putative	0.0028	0	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0457	1	1
Brugia malayi	Carboxylesterase family protein	0.0457	1	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0091	0.1471	0.5
Loa Loa (eye worm)	carboxylesterase	0.0077	0.1144	0.1144
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1144	0.1144
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0092	0.1494	0.1494
Toxoplasma gondii	PHD-finger domain-containing protein	0.0028	0	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0034	0.0138	0.0138
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.1471	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1144	0.1144
Loa Loa (eye worm)	hypothetical protein	0.0457	1	1
Echinococcus multilocularis	muscleblind protein 1	0.0144	0.2707	0.2707
Echinococcus multilocularis	lysine specific demethylase 5A	0.0034	0.0138	0.0138
Schistosoma mansoni	acetylcholinesterase	0.0077	0.1144	0.1144
Echinococcus granulosus	jumonji domain containing protein	0.0039	0.0257	0.0257

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 13.95 uM	Cytotoxicity against human SW620 cells assessed as growth inhibition after 48 hrs by MTT assay	ChEMBL.	23314048
IC50 (functional)	= 28.24 uM	Cytotoxicity against human SW480 cells assessed as growth inhibition after 48 hrs by MTT assay	ChEMBL.	23314048

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23314048

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: CHEMBL2391501

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1777251