TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 308.374 | Formula: C19H20N2O2
H donors: 0 H acceptors: 1 LogP: 3.04 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C1=NN(C(C1)c1ccc(cc1)C)C(=O)C
InChi: 1S/C19H20N2O2/c1-13-4-6-16(7-5-13)19-12-18(20-21(19)14(2)22)15-8-10-17(23-3)11-9-15/h4-11,19H,12H2,1-3H3
InChiKey: UVMMHSQLCWLMFT-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

Species	Target name	Source	Bibliographic reference
Escherichia coli	3-oxoacyl-[acyl-carrier-protein] synthase III	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	Get druggable targets OG5_129509	All targets in OG5_129509
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	Get druggable targets OG5_129509	All targets in OG5_129509
Plasmodium berghei	apicoplast beta-ketoacyl-acyl carrier protein synthase III precursor, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	Get druggable targets OG5_129509	All targets in OG5_129509
Chlamydia trachomatis	oxoacyl-ACP synthase III	Get druggable targets OG5_129509	All targets in OG5_129509
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	Get druggable targets OG5_129509	All targets in OG5_129509
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	Get druggable targets OG5_129509	All targets in OG5_129509
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Neospora caninum	3-oxoacyl-(acyl-carrier-protein) synthase III family protein, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	Get druggable targets OG5_129509	All targets in OG5_129509
Plasmodium knowlesi	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	Get druggable targets OG5_129509	All targets in OG5_129509

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Conserved hypothetical protein	3-oxoacyl-[acyl-carrier-protein] synthase III	317 aa	265 aa	26.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0171	0.418	1
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0383	1	1
Brugia malayi	glutathione reductase	0.0048	0.0815	0.3154
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0874	0.3442
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0165	0.0165
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0165	0.0742
Entamoeba histolytica	hypothetical protein	0.0036	0.0503	0.1641
Brugia malayi	Thioredoxin reductase	0.0048	0.0815	0.3154
Schistosoma mansoni	hypothetical protein	0.0041	0.0634	0.0356
Loa Loa (eye worm)	glutathione reductase	0.0048	0.0815	0.3662
Schistosoma mansoni	hypothetical protein	0.0041	0.0634	0.0356
Echinococcus granulosus	Niemann Pick C1 protein	0.0099	0.2224	0.4681
Schistosoma mansoni	hypothetical protein	0.0041	0.0634	0.0356
Echinococcus granulosus	Protein patched homolog 1	0.0043	0.0676	0.047
Entamoeba histolytica	hypothetical protein	0.0036	0.0503	0.1641
Echinococcus granulosus	geminin	0.0171	0.418	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0099	0.2224	0.4681
Leishmania major	trypanothione reductase	0.0048	0.0815	1
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.0676	0.5
Echinococcus granulosus	expressed conserved protein	0.0093	0.206	0.4233
Echinococcus multilocularis	protein dispatched 1	0.0049	0.084	0.0917
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0165	0.0742
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0109	0.2484	0.2484
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0383	1	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0165	0.0165
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0048	0.0815	0.0815
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0109	0.2484	0.8749
Brugia malayi	CHE-14 protein	0.0043	0.0676	0.2481
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0874	0.3442
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0048	0.0815	0.0847
Toxoplasma gondii	thioredoxin reductase	0.0048	0.0815	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0165	0.0742
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0874	0.3442
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0121	0.2815	0.2815
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0383	1	0.5
Echinococcus multilocularis	sterol regulatory element binding protein	0.0043	0.0676	0.047
Trypanosoma cruzi	trypanothione reductase, putative	0.0048	0.0815	0.5
Onchocerca volvulus		0.0024	0.0165	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0165	0.0165
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0383	1	1
Trypanosoma brucei	trypanothione reductase	0.0048	0.0815	0.5
Echinococcus granulosus	thioredoxin glutathione reductase	0.0048	0.0815	0.0847
Mycobacterium tuberculosis	Probable reductase	0.0109	0.2484	0.2484
Echinococcus multilocularis	protein patched	0.0043	0.0676	0.047
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0101	0.2266	0.4795
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0109	0.2484	0.2484
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0165	0.0165
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0383	1	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0099	0.2224	1
Echinococcus multilocularis	geminin	0.0171	0.418	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0121	0.2815	1
Echinococcus multilocularis	expressed conserved protein	0.0093	0.206	0.4233
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0165	0.0165
Plasmodium vivax	thioredoxin reductase, putative	0.0048	0.0815	0.0815
Schistosoma mansoni	hypothetical protein	0.0041	0.0634	0.0356
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0121	0.2815	0.2815
Plasmodium falciparum	thioredoxin reductase	0.0048	0.0815	0.0815
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0043	0.0676	0.3039
Schistosoma mansoni	patched 1	0.0043	0.0676	0.047
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0165	0.0165
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0165	0.0165
Loa Loa (eye worm)	hypothetical protein	0.0099	0.2224	1
Plasmodium vivax	glutathione reductase, putative	0.0048	0.0815	0.0815
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	1	1
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0874	0.3442
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0109	0.2484	0.2484
Echinococcus multilocularis	Niemann Pick C1 protein	0.0142	0.3388	0.7846
Plasmodium falciparum	glutathione reductase	0.0048	0.0815	0.0815
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0938	0.4216
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0099	0.2224	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0165	0.0165
Mycobacterium tuberculosis	Probable dehydrogenase	0.0109	0.2484	0.2484
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0874	0.3442
Echinococcus granulosus	sterol regulatory element binding protein	0.0043	0.0676	0.047
Brugia malayi	hypothetical protein	0.0036	0.0503	0.1641
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0676	0.3039
Entamoeba histolytica	hypothetical protein	0.0036	0.0503	0.1641
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0165	0.0165
Entamoeba histolytica	hypothetical protein	0.0036	0.0503	0.1641
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	1	1
Schistosoma mansoni	hypothetical protein	0.0171	0.418	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0109	0.2484	0.2484
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0165	0.0165
Loa Loa (eye worm)	thioredoxin reductase	0.0048	0.0815	0.3662
Echinococcus granulosus	Niemann Pick C1 protein	0.0142	0.3388	0.7846
Mycobacterium tuberculosis	Probable oxidoreductase	0.0121	0.2815	0.2815

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 17.3 uM	Inhibition of Escherichia coli FabH	ChEMBL.	20594840
MIC (functional)	= 6.25 ug ml-1	Antimicrobial activity against Escherichia coli ATCC 35218 by MTT assay	ChEMBL.	20594840

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: CHEMBL1210854

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 1064687