TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 343.379 | Formula: C21H17N3O2
H donors: 1 H acceptors: 4 LogP: 4.26 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)c1cc2n(n1)cc(cn2)C(=O)c1cc(C)ccc1O
InChi: 1S/C21H17N3O2/c1-13-3-6-15(7-4-13)18-10-20-22-11-16(12-24(20)23-18)21(26)17-9-14(2)5-8-19(17)25/h3-12,25H,1-2H3
InChiKey: GZXLIOYRXHXUMU-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	expressed conserved protein	0.0091	0.0874	0.0874
Brugia malayi	Thioredoxin reductase	0.0049	0.0373	0.0373
Loa Loa (eye worm)	pyruvate kinase	0.085	1	1
Loa Loa (eye worm)	pyruvate kinase	0.085	1	1
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0209	0.0146
Trypanosoma brucei	trypanothione reductase	0.0049	0.0373	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0064	0.0064
Echinococcus multilocularis	pyruvate kinase	0.0671	0.7848	0.7848
Plasmodium vivax	glutathione reductase, putative	0.0049	0.0373	0.0167
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0209	0.0146
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0209	0.0146
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0209	0.0209
Schistosoma mansoni	hypothetical protein	0.0352	0.402	0.402
Toxoplasma gondii	thioredoxin reductase	0.0049	0.0373	0.0167
Toxoplasma gondii	pyruvate kinase PyKII	0.0436	0.5028	0.4922
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0209	0.0146
Onchocerca volvulus		0.0035	0.0209	0.0146
Plasmodium vivax	thioredoxin reductase, putative	0.0049	0.0373	0.0167
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0209	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0282	0.0282
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0209	0.0146
Giardia lamblia	Pyruvate kinase	0.085	1	1
Trypanosoma cruzi	pyruvate kinase 2, putative	0.085	1	1
Leishmania major	pyruvate kinase	0.085	1	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0096	0.0944	0.0944
Echinococcus granulosus	pyruvate kinase	0.0436	0.5028	0.5028
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0209	0.0146
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0209	0.0146
Plasmodium vivax	pyruvate kinase 2, putative	0.0436	0.5028	0.4922
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.085	1	1
Plasmodium falciparum	pyruvate kinase 2	0.0436	0.5028	0.4836
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0209	0.0209
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0096	0.0944	0.1285
Echinococcus granulosus	pyruvate kinase	0.085	1	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0098	0.0962	0.0962
Leishmania major	trypanothione reductase	0.0049	0.0373	0.031
Brugia malayi	pyruvate kinase	0.0179	0.1937	0.1937
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0209	0.0146
Schistosoma mansoni	hypothetical protein	0.004	0.0264	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0394	0.0394
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0209	0.0146
Mycobacterium tuberculosis	Probable oxidoreductase	0.0124	0.1275	0.1218
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0209	0.0209
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0049	0.0373	0.0373
Echinococcus multilocularis	expressed conserved protein	0.0091	0.0874	0.0874
Schistosoma mansoni	patched 1	0.0041	0.0282	0.0282
Brugia malayi	pyruvate kinase, muscle isozyme	0.0179	0.1937	0.1937
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0353	0.0353
Echinococcus granulosus	pyruvate kinase	0.0436	0.5028	0.5028
Echinococcus granulosus	Niemann Pick C1 protein	0.0138	0.1441	0.1441
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0209	0.0209
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0282	0.0282
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0124	0.1275	0.1218
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0209	0.0209
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0064	0.0064
Entamoeba histolytica	pyruvate kinase, putative	0.0593	0.6909	1
Schistosoma mansoni	hypothetical protein	0.004	0.0264	0.0264
Onchocerca volvulus	Pyruvate kinase homolog	0.085	1	1
Schistosoma mansoni	hypothetical protein	0.004	0.0264	0.0264
Brugia malayi	beta-lactamase	0.0035	0.0209	0.0209
Trypanosoma brucei	pyruvate kinase 1, putative	0.085	1	1
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0209	0.0146
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0064	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0944	0.0944
Echinococcus granulosus	geminin	0.0352	0.402	0.402
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0209	0.0209
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0111	0.1125	0.1068
Echinococcus multilocularis	protein patched	0.0041	0.0282	0.0282
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0111	0.1125	0.1068
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0124	0.1275	0.1218
Echinococcus multilocularis	pyruvate kinase	0.0436	0.5028	0.5028
Plasmodium vivax	pyruvate kinase, putative	0.085	1	1
Brugia malayi	Pyruvate kinase, M2 isozyme	0.085	1	1
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0209	0.0146
Echinococcus multilocularis	Niemann Pick C1 protein	0.0138	0.1441	0.1441
Schistosoma mansoni	hypothetical protein	0.004	0.0264	0.0264
Trypanosoma cruzi	trypanothione reductase, putative	0.0049	0.0373	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0209	0.0209
Echinococcus multilocularis	pyruvate kinase	0.085	1	1
Mycobacterium ulcerans	pyruvate kinase	0.085	1	1
Mycobacterium tuberculosis	Probable reductase	0.0111	0.1125	0.1068
Loa Loa (eye worm)	pyruvate kinase	0.085	1	1
Schistosoma mansoni	pyruvate kinase	0.0436	0.5028	0.5028
Echinococcus multilocularis	pyruvate kinase	0.0436	0.5028	0.5028
Schistosoma mansoni	pyruvate kinase	0.085	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0282	0.0075
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0225	0.2493	0.2444
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0209	0.0209
Echinococcus granulosus	thioredoxin glutathione reductase	0.0049	0.0373	0.0373
Schistosoma mansoni	hypothetical protein	0.0352	0.402	0.402
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0064	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0593	0.6909	0.6909
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0124	0.1275	0.1218
Loa Loa (eye worm)	hypothetical protein	0.085	1	1
Brugia malayi	Pyruvate kinase, alpha/beta domain containing protein	0.0257	0.2876	0.2876
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0282	0.0282
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0111	0.1125	0.1068
Mycobacterium ulcerans	lipase LipD	0.0035	0.0209	0.0146
Loa Loa (eye worm)	pyruvate kinase-PB	0.0593	0.6909	0.6909
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0209	0.0146
Echinococcus granulosus	pyruvate kinase	0.085	1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0064	0.0064
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0209	0.0209
Loa Loa (eye worm)	MH2 domain-containing protein	0.0262	0.294	0.294
Brugia malayi	glutathione reductase	0.0049	0.0373	0.0373
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0111	0.1125	0.1068
Trichomonas vaginalis	pyruvate kinase, putative	0.085	1	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0282	0.0282
Loa Loa (eye worm)	pyruvate kinase	0.0179	0.1937	0.1937
Schistosoma mansoni	pyruvate kinase	0.085	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0064	0.0064
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0209	0.0146
Echinococcus multilocularis	pyruvate kinase	0.085	1	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0209	0.0209
Echinococcus granulosus	pyruvate kinase	0.0436	0.5028	0.5028
Mycobacterium tuberculosis	Probable dehydrogenase	0.0111	0.1125	0.1068
Echinococcus multilocularis	Niemann Pick C1 protein	0.0096	0.0944	0.0944
Chlamydia trachomatis	pyruvate kinase	0.085	1	0.5
Toxoplasma gondii	pyruvate kinase PyK1	0.085	1	1
Loa Loa (eye worm)	thioredoxin reductase	0.0049	0.0373	0.0373
Onchocerca volvulus	Pyruvate kinase homolog	0.085	1	1
Leishmania major	hypothetical protein, conserved	0.0035	0.0209	0.0146
Brugia malayi	beta-lactamase family protein	0.0035	0.0209	0.0209
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0282	0.0282
Mycobacterium leprae	Probable pyruvate kinase PykA	0.085	1	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0049	0.0373	0.031
Onchocerca volvulus		0.0035	0.0209	0.0146
Brugia malayi	Niemann-Pick C1 protein precursor	0.0096	0.0944	0.0944
Loa Loa (eye worm)	glutathione reductase	0.0049	0.0373	0.0373
Echinococcus multilocularis	pyruvate kinase	0.0436	0.5028	0.5028
Loa Loa (eye worm)	transcription factor SMAD2	0.0262	0.294	0.294
Trypanosoma brucei	pyruvate kinase 1	0.085	1	1
Echinococcus multilocularis	geminin	0.0352	0.402	0.402
Onchocerca volvulus		0.0035	0.0209	0.0146
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0209	0.0146
Brugia malayi	CHE-14 protein	0.0041	0.0282	0.0282
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0209	0.0146
Trichomonas vaginalis	pyruvate kinase, putative	0.085	1	1
Leishmania major	pyruvate kinase	0.085	1	1
Onchocerca volvulus	Pyruvate kinase homolog	0.085	1	1
Trypanosoma cruzi	pyruvate kinase 2, putative	0.085	1	1
Plasmodium falciparum	pyruvate kinase	0.085	1	1
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0209	0.0209
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0111	0.1125	0.1068
Brugia malayi	beta-lactamase family protein	0.0035	0.0209	0.0209
Brugia malayi	MH2 domain containing protein	0.0262	0.294	0.294

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 0 %	Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-induced TNFalpha at 10 uM by ELISA	ChEMBL.	18625560
Inhibition (functional)	= 5 %	Cytotoxicity against human THP1 cells at 10 uM	ChEMBL.	18625560
Inhibition (functional)	= 9 %	Antiinflammatory activity in human THP1 cells assessed as inhibition of IL6 at 10 uM by ELISA	ChEMBL.	18625560

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: CHEMBL448054

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 949226