TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 317.341 | Formula: C19H15N3O2
H donors: 0 H acceptors: 2 LogP: 2.66 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: O=C1c2nc3ccccc3c(=O)n2c2c1ccc(c2)N1CCCC1
InChi: 1S/C19H15N3O2/c23-17-14-8-7-12(21-9-3-4-10-21)11-16(14)22-18(17)20-15-6-2-1-5-13(15)19(22)24/h1-2,5-8,11H,3-4,9-10H2
InChiKey: PNHCTJJOXNZZFK-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

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)	biotin protein ligase 1	0.1114	0.2166	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0047	0.0052	0.0175
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0291	0.0536	0.6323
Brugia malayi	jmjC domain containing protein	0.0037	0.0033	0.0112
Trypanosoma cruzi	Biotin--acetyl-CoA-carboxylase ligase, putative	0.1114	0.2166	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.0018	0.0024
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0047	0.0052	0.0162
Echinococcus granulosus	5'partial\|biotin protein ligase	0.0791	0.1526	0.5136
Echinococcus multilocularis	biotin protein ligase	0.1114	0.2166	0.7295
Brugia malayi	Bromodomain containing protein	0.0075	0.0107	0.0458
Onchocerca volvulus		0.003	0.0018	0.0024
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0018	0.0061
Schistosoma mansoni	hypothetical protein	0.0169	0.0294	0.0989
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0037	0.0033	0.011
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0095	0.0148	0.0485
Mycobacterium leprae	Probable lipoate biosynthesis protein B LipB	0.0323	0.0599	0.2789
Entamoeba histolytica	hypothetical protein, conserved	0.1519	0.2968	1
Entamoeba histolytica	hypothetical protein, conserved	0.1519	0.2968	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0291	0.0536	0.6323
Echinococcus granulosus	lysine specific demethylase 5A	0.0037	0.0033	0.0098
Chlamydia trachomatis	hypothetical protein	0.1519	0.2968	1
Chlamydia trachomatis	biotin synthetase	0.1114	0.2166	0.6615
Schistosoma mansoni	biotin-protein ligase	0.1114	0.2166	0.7298
Entamoeba histolytica	hypothetical protein, conserved	0.1519	0.2968	1
Plasmodium falciparum	biotin protein ligase, putative	0.1114	0.2166	1
Onchocerca volvulus		0.0236	0.0427	0.7034
Plasmodium falciparum	lipoate-protein ligase 1	0.0323	0.0599	0.271
Entamoeba histolytica	hypothetical protein, conserved	0.1519	0.2968	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0035	0.0162
Echinococcus granulosus	octanoyltransferase mitochondrial	0.0323	0.0599	0.2009
Mycobacterium tuberculosis	Probable lipoate biosynthesis protein B LipB	0.0323	0.0599	0.0367
Entamoeba histolytica	biotin--acetyl-CoA-carboxylase ligase, putative	0.1114	0.2166	0.6703
Onchocerca volvulus	Putative lipoyltransferase 2, mitochondrial	0.0323	0.0599	1
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0004	0.0013
Loa Loa (eye worm)	PHD-finger family protein	0.0029	0.0017	0.0078
Schistosoma mansoni	jumonji domain containing protein	0.0076	0.0109	0.0367
Loa Loa (eye worm)	hypothetical protein	0.0323	0.0599	0.2767
Brugia malayi	Bromodomain containing protein	0.0031	0.0021	0.006
Schistosoma mansoni	hypothetical protein	0.0029	0.0017	0.0057
Echinococcus granulosus	N terminal of biotin protein ligase	0.1519	0.2968	1
Leishmania major	biotin/lipoate protein ligase-like protein	0.1114	0.2166	1
Brugia malayi	lipoate-protein ligase, mitochondrial precursor, putative	0.0323	0.0599	0.2739
Brugia malayi	jmjC domain containing protein	0.0095	0.0148	0.0645
Onchocerca volvulus	Lipoyltransferase 1, mitochondrial homolog	0.0323	0.0599	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0036	0.003	0.0089
Brugia malayi	Pre-SET motif family protein	0.0207	0.037	0.1675
Mycobacterium tuberculosis	Possible bifunctional protein BirA: biotin operon repressor + biotin--[acetyl-CoA-carboxylase] synthetase (biotin--protein ligas	0.0791	0.1526	0.1317
Brugia malayi	PHD-finger family protein	0.0029	0.0017	0.0039
Mycobacterium leprae	POSSIBLE BIFUNCTIONAL PROTEIN BirA: BIOTIN OPERON REPRESSOR + BIOTIN--[ACETYL-COA-CARBOXYLASE] SYNTHETASE (BIOTIN--PROTEIN LIGAS	0.0791	0.1526	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0291	0.0536	0.2415
Entamoeba histolytica	hypothetical protein, conserved	0.1519	0.2968	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.0029	0.0085
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0291	0.0536	0.6323
Treponema pallidum	biotin--acetyl-CoA-carboxylase ligase	0.5069	1	1
Plasmodium vivax	biotin--[acetyl-CoA-carboxylase] synthetase, putative	0.1114	0.2166	1
Entamoeba histolytica	hypothetical protein, conserved	0.0728	0.1401	0.3558
Schistosoma mansoni	bromodomain containing protein	0.0063	0.0084	0.0283
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0036	0.003	0.0089
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0047	0.0052	0.0175
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0291	0.0536	0.6323
Schistosoma mansoni	biotin-protein ligase	0.1519	0.2968	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0095	0.0148	0.0485
Schistosoma mansoni	lipoate-protein ligase B	0.0323	0.0599	0.2019
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0059	0.0077	0.0247
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0029	0.0017	0.0044
Echinococcus multilocularis	peregrin	0.0031	0.0021	0.006
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0291	0.0536	0.6323
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0052	0.0239
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0059	0.0077	0.0247
Echinococcus multilocularis	geminin	0.0169	0.0294	0.0978
Trichomonas vaginalis	lipoate-protein ligase, putative	0.0323	0.0599	1
Echinococcus multilocularis	biotin protein ligase	0.1114	0.2166	0.7295
Echinococcus granulosus	peregrin	0.0031	0.0021	0.006
Toxoplasma gondii	lipoyl(octanoyl) transferase	0.0323	0.0599	1
Mycobacterium ulcerans	lipoate-protein ligase B	0.0323	0.0599	0.0393
Plasmodium falciparum	biotin--acetyl-CoA-carboxylase, putative	0.1114	0.2166	1
Echinococcus granulosus	geminin	0.0169	0.0294	0.0978
Entamoeba histolytica	hypothetical protein, conserved	0.0728	0.1401	0.3558
Entamoeba histolytica	hypothetical protein, conserved	0.1519	0.2968	1
Echinococcus granulosus	PHD finger protein rhinoceros	0.0029	0.0017	0.0044
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0018	0.0061
Echinococcus multilocularis	N terminal of biotin protein ligase	0.1519	0.2968	1
Mycobacterium ulcerans	bifunctional protein BirA	0.4746	0.936	1
Trypanosoma brucei	Biotin--acetyl-CoA-carboxylase ligase, putative	0.1114	0.2166	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.0099	0.0456
Loa Loa (eye worm)	hypothetical protein	0.0791	0.1526	0.7045
Brugia malayi	lipoate-protein ligase B containing protein	0.0323	0.0599	0.2739
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0291	0.0536	0.6323
Entamoeba histolytica	hypothetical protein, conserved	0.1519	0.2968	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0016	0.0041
Echinococcus multilocularis	jumonji domain containing protein	0.004	0.0039	0.012
Loa Loa (eye worm)	hypothetical protein	0.0041	0.004	0.0183
Loa Loa (eye worm)	hypothetical protein	0.0791	0.1526	0.7045
Echinococcus multilocularis	octanoyltransferase, mitochondrial	0.0323	0.0599	0.2009
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0018	0.0049
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0029	0.0017	0.0057
Echinococcus granulosus	jumonji domain containing protein	0.004	0.0039	0.012
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0037	0.0033	0.011
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0017	0.0078
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0291	0.0536	0.6323
Plasmodium vivax	lipoate-protein ligase 1, putative	0.0323	0.0599	0.271
Loa Loa (eye worm)	jmjC domain-containing protein	0.006	0.0078	0.036
Trypanosoma cruzi	Biotin--acetyl-CoA-carboxylase ligase, putative	0.1114	0.2166	1
Brugia malayi	Bromodomain containing protein	0.0038	0.0035	0.0122
Entamoeba histolytica	hypothetical protein, conserved	0.1519	0.2968	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0207	0.037	0.1707
Loa Loa (eye worm)	jmjC domain-containing protein	0.0037	0.0033	0.0151
Schistosoma mansoni	hypothetical protein	0.0169	0.0294	0.0989
Plasmodium vivax	SET domain protein, putative	0.003	0.0018	0.0006
Echinococcus granulosus	histone lysine methyltransferase setb	0.0047	0.0052	0.0162
Wolbachia endosymbiont of Brugia malayi	biotin-(acetyl-CoA carboxylase) ligase	0.1114	0.2166	1
Giardia lamblia	Hypothetical protein	0.1114	0.2166	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0058	0.0267
Entamoeba histolytica	hypothetical protein, conserved	0.1519	0.2968	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0291	0.0536	0.6323
Brugia malayi	biotin--acetyl-CoA-carboxylase ligase family protein	0.1114	0.2166	1
Brugia malayi	Pre-SET motif family protein	0.003	0.0018	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0043	0.02

Activities

Activity type	Assay description	Source	Reference
MIC (functional)	Antitubercular activity against Mycobacterium tuberculosis H37Rv incubated at 37 degC for 14 days in presence of 40% human serum by microplate alamar blue assay	ChEMBL.	23360475
MIC (functional)	Antitubercular activity against Mycobacterium tuberculosis H37Rv incubated at 37 degC for 7 days by microplate alamar blue assay	ChEMBL.	23360475
MIC=>90 (functional)	Antitubercular activity against non-replicating Mycobacterium tuberculosis H37Rv incubated for 10 days by LORA method	ChEMBL.	23360475

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: CHEMBL2347782

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 1756899