TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 427.455 | Formula: C24H21N5O3
H donors: 2 H acceptors: 4 LogP: 2.47 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cc1)NC(=O)Nc1cc2cccc3c2c(c1)c(=O)n(c3=O)CCN(C)C
InChi: 1S/C24H21N5O3/c1-28(2)10-11-29-22(30)19-5-3-4-16-12-18(13-20(21(16)19)23(29)31)27-24(32)26-17-8-6-15(14-25)7-9-17/h3-9,12-13H,10-11H2,1-2H3,(H2,26,27,32)
InChiKey: HNSCQLRUYJFMJQ-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
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0141	1	1
Brugia malayi	hypothetical protein	0.0055	0.2192	0.1444
Trypanosoma cruzi	aldo/keto reductase, putative	0.0141	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0141	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0141	1	1
Schistosoma mansoni	peroxidasin	0.0055	0.2192	0.1444
Mycobacterium ulcerans	oxidoreductase	0.0141	1	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.2192	0.1444
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1811	0.1026
Onchocerca volvulus		0.0055	0.2192	0.1444
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0141	1	1
Leishmania major	aldo-keto reductase-like protein	0.0141	1	1
Onchocerca volvulus		0.0141	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0141	1	1
Onchocerca volvulus	Peroxidasin homolog	0.0055	0.2192	0.1444
Loa Loa (eye worm)	animal heme peroxidase	0.0055	0.2192	0.1444
Trichomonas vaginalis	aldo/keto reductase, putative	0.0141	1	1
Leishmania major	malate dehydrogenase, putative	0.0051	0.1811	0.1026
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0041	0.0874	0.0874
Echinococcus granulosus	voltage gated potassium channel subunit	0.0041	0.0874	0.0874
Onchocerca volvulus		0.0141	1	1
Entamoeba histolytica	aldose reductase, putative	0.0141	1	1
Loa Loa (eye worm)	oxidoreductase	0.0141	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0141	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0141	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0141	1	1
Entamoeba histolytica	aldose reductase, putative	0.0141	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0141	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0141	1	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0141	1	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.2192	0.1444
Plasmodium vivax	lactate dehydrogenase	0.0051	0.1811	1
Leishmania major	prostaglandin f synthase, putative	0.0141	1	1
Schistosoma mansoni	malate dehydrogenase	0.0051	0.1811	0.1026
Mycobacterium leprae	Conserved hypothetical protein	0.01	0.6279	0.5922
Echinococcus multilocularis	aldo keto reductase	0.0141	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0141	1	1
Plasmodium falciparum	L-lactate dehydrogenase	0.0051	0.1811	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.2192	0.1444
Giardia lamblia	Aldose reductase	0.0141	1	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0141	1	1
Onchocerca volvulus		0.0055	0.2192	0.1444
Trichomonas vaginalis	aldo-keto reductase, putative	0.0141	1	1
Echinococcus granulosus	aldo keto reductase	0.0141	1	1
Echinococcus multilocularis	lactate dehydrogenase a	0.0051	0.1811	0.1811
Mycobacterium tuberculosis	Probable oxidoreductase	0.0141	1	1
Onchocerca volvulus	Peroxidasin homolog	0.0055	0.2192	0.1444
Schistosoma mansoni	L-lactate dehydrogenase	0.0051	0.1811	0.1026
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0141	1	1
Loa Loa (eye worm)	oxidoreductase	0.0141	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0141	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0055	0.2192	0.1444
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0141	1	1
Loa Loa (eye worm)	hypothetical protein	0.0141	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0141	1	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.2192	0.1444
Onchocerca volvulus		0.0141	1	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.2192	0.1444
Loa Loa (eye worm)	hypothetical protein	0.0055	0.2192	0.1444
Loa Loa (eye worm)	animal heme peroxidase	0.0055	0.2192	0.1444
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0141	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0141	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0141	1	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.2192	0.1444
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0141	1	1
Echinococcus granulosus	aldo keto reductase	0.0141	1	1
Toxoplasma gondii	malate dehydrogenase MDH	0.0051	0.1811	0.1026
Onchocerca volvulus		0.0141	1	1
Toxoplasma gondii	aldose reductase, putative	0.0141	1	1
Toxoplasma gondii	lactate dehydrogenase LDH2	0.0051	0.1811	0.1026
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0141	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0141	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0141	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0141	1	1
Echinococcus granulosus	lactate dehydrogenase a	0.0051	0.1811	0.1811
Loa Loa (eye worm)	hypothetical protein	0.0055	0.2192	0.1444
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0141	1	1
Echinococcus multilocularis	aldo keto reductase	0.0141	1	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.2192	0.1444
Plasmodium vivax	malate dehydrogenase, putative	0.0051	0.1811	1
Brugia malayi	Animal haem peroxidase family protein	0.0055	0.2192	0.1444
Trypanosoma brucei	prostaglandin f synthase	0.0141	1	1
Echinococcus multilocularis	aldehyde reductase	0.01	0.6279	0.6279
Schistosoma mansoni	aldo-keto reductase	0.0141	1	1
Echinococcus multilocularis	lactate dehydrogenase protein	0.0051	0.1811	0.1811
Loa Loa (eye worm)	oxidoreductase	0.0141	1	1
Onchocerca volvulus	Peroxidase homolog	0.0055	0.2192	0.1444
Brugia malayi	Peroxidasin	0.0055	0.2192	0.1444
Echinococcus granulosus	lactate dehydrogenase protein	0.0051	0.1811	0.1811
Schistosoma mansoni	pol-related	0.0141	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0055	0.2192	0.1444
Giardia lamblia	Aldose reductase	0.0141	1	0.5
Echinococcus multilocularis	aldo keto reductase	0.0141	1	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.2192	0.1444
Echinococcus granulosus	peroxidasin	0.0055	0.2192	0.2192
Loa Loa (eye worm)	hypothetical protein	0.0055	0.2192	0.1444
Echinococcus multilocularis	peroxidasin	0.0055	0.2192	0.2192
Onchocerca volvulus	Dual oxidase homolog	0.0055	0.2192	0.1444
Brugia malayi	Animal haem peroxidase family protein	0.0055	0.2192	0.1444
Trichomonas vaginalis	aldo-keto reductase, putative	0.0141	1	1
Echinococcus multilocularis	lactate dehydrogenase a	0.0051	0.1811	0.1811
Onchocerca volvulus		0.0141	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0141	1	1
Entamoeba histolytica	aldose reductase, putative	0.0141	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0141	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0141	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0055	0.2192	0.1444
Schistosoma mansoni	peroxidasin	0.0055	0.2192	0.1444
Brugia malayi	lactate dehydrogenase.	0.0051	0.1811	0.1026
Echinococcus multilocularis	aldo keto reductase	0.0141	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0141	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0141	1	1
Schistosoma mansoni	aldo-keto reductase	0.0141	1	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0141	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0055	0.2192	0.1444
Loa Loa (eye worm)	animal heme peroxidase	0.0055	0.2192	0.1444
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0141	1	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.2192	0.1444
Plasmodium falciparum	malate dehydrogenase	0.0051	0.1811	1
Onchocerca volvulus		0.0141	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0141	1	1
Onchocerca volvulus	Chorion peroxidase homolog	0.0055	0.2192	0.1444
Echinococcus granulosus	aldehyde reductase	0.01	0.6279	0.6279
Trypanosoma cruzi	aldo-keto reductase	0.0141	1	1
Wolbachia endosymbiont of Brugia malayi	malate dehydrogenase	0.0051	0.1811	0.5
Brugia malayi	Blistered cuticle protein 3	0.0055	0.2192	0.1444
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0141	1	1
Loa Loa (eye worm)	oxidoreductase	0.0141	1	1
Echinococcus granulosus	hypothetical protein	0.0141	1	1
Echinococcus multilocularis	L lactate dehydrogenase B chain	0.0051	0.1811	0.1811
Trichomonas vaginalis	aldo-keto reductase, putative	0.0141	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0141	1	1
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0041	0.0874	0.0874
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0141	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0141	1	1
Toxoplasma gondii	lactate dehydrogenase LDH1	0.0051	0.1811	0.1026
Echinococcus granulosus	L lactate dehydrogenase B chain	0.0051	0.1811	0.1811
Trichomonas vaginalis	aldo-keto reductase, putative	0.0141	1	1
Onchocerca volvulus		0.0055	0.2192	0.1444
Onchocerca volvulus	Peroxidase homolog	0.0055	0.2192	0.1444
Trypanosoma brucei	aldo-keto reductase, putative	0.0141	1	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.2192	0.1444
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0141	1	1
Echinococcus granulosus	lactate dehydrogenase a	0.0051	0.1811	0.1811
Echinococcus granulosus	aldo keto reductase	0.0141	1	1
Echinococcus multilocularis	lactate dehydrogenase a	0.0051	0.1811	0.1811
Loa Loa (eye worm)	hypothetical protein	0.0055	0.2192	0.1444
Entamoeba histolytica	malate dehydrogenase, putative	0.0051	0.1811	0.1026
Loa Loa (eye worm)	oxidoreductase	0.0141	1	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.0055	0.2192	0.1444

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 207 %	Antitumour activity in L1210 cells xenografted B6D2F1 mouse at 80 mg/kg, ip relative to control	ChEMBL.	17658777
Activity (functional)	= 207 %	Antitumour activity in L1210 cells xenografted B6D2F1 mouse at 80 mg/kg, ip relative to control	ChEMBL.	17658777
IC50 (functional)	= 0.9 uM	Antiproliferative activity against U373MG cells after 72 hrs by MTT assay	ChEMBL.	17658777
IC50 (functional)	= 3.1 uM	Antiproliferative activity against MCF7 cells after 72 hrs by MTT assay	ChEMBL.	17658777
IC50 (functional)	= 3.1 uM	Antiproliferative activity against MCF7 cells after 72 hrs by MTT assay	ChEMBL.	17658777
IC50 (functional)	= 3.5 uM	Antiproliferative activity against A549 cells after 72 hrs by MTT assay	ChEMBL.	17658777
IC50 (functional)	= 3.5 uM	Antiproliferative activity against A549 cells after 72 hrs by MTT assay	ChEMBL.	17658777
IC50 (functional)	= 4.2 uM	Antiproliferative activity against LoVo cells after 72 hrs by MTT assay	ChEMBL.	17658777
IC50 (functional)	= 4.2 uM	Antiproliferative activity against LoVo cells after 72 hrs by MTT assay	ChEMBL.	17658777
IC50 (functional)	= 5 uM	Antiproliferative activity against Hs683 cells after 72 hrs by MTT assay	ChEMBL.	17658777
IC50 (functional)	= 9.7 uM	Antiproliferative activity against HCT15 cells after 72 hrs by MTT assay	ChEMBL.	17658777
IC50 (functional)	= 9.7 uM	Antiproliferative activity against HCT15 cells after 72 hrs by MTT assay	ChEMBL.	17658777
MTD (ADMET)	> 80 mg kg-1	Toxicity in ip dosed B6D2F1 mouse	ChEMBL.	17658777
MTD (ADMET)	> 80 mg kg-1	Toxicity in ip dosed B6D2F1 mouse	ChEMBL.	17658777

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17658777

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: CHEMBL244477
PubChem: 11711597

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 434803