TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 382.37 | Formula: C19H18N4O5
H donors: 4 H acceptors: 5 LogP: 1.93 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc2c(c1)nc([nH]2)O)COC(=O)CNC(=O)c1ccc(cc1)C
InChi: 1S/C19H18N4O5/c1-11-2-4-12(5-3-11)18(26)20-9-17(25)28-10-16(24)21-13-6-7-14-15(8-13)23-19(27)22-14/h2-8H,9-10H2,1H3,(H,20,26)(H,21,24)(H2,22,23,27)
InChiKey: HKHFRCWGRPFLFL-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
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	Tubulin beta 2C chain	0.0246	0.8122	1
Loa Loa (eye worm)	tubulin alpha chain	0.019	0.4742	0.5839
Echinococcus granulosus	tubulin alpha 1C chain	0.019	0.4742	0.4682
Giardia lamblia	Beta tubulin	0.0246	0.8122	1
Brugia malayi	tubulin alpha-2 chain	0.019	0.4742	0.4682
Leishmania major	alpha tubulin	0.019	0.4742	0.4682
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0246	0.8122	1
Schistosoma mansoni	tubulin subunit beta	0.0246	0.8122	1
Entamoeba histolytica	tubulin alpha chain, putative	0.019	0.4742	0.4682
Schistosoma mansoni	alpha tubulin	0.019	0.4742	0.4682
Echinococcus multilocularis	tubulin subunit beta	0.0246	0.8122	1
Echinococcus granulosus	tubulin alpha 1C chain	0.019	0.4742	0.4682
Giardia lamblia	Alpha-tubulin	0.019	0.4742	0.4682
Echinococcus granulosus	beta tubulin	0.0246	0.8122	1
Leishmania major	beta tubulin	0.0246	0.8122	1
Echinococcus granulosus	tubulin beta 1 chain	0.0246	0.8122	1
Trichomonas vaginalis	tubulin beta chain, putative	0.019	0.4742	0.5839
Echinococcus granulosus	Tubulin beta 2C chain	0.0246	0.8122	1
Trichomonas vaginalis	tubulin beta chain, putative	0.019	0.4742	0.5839
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0129	0.1103	0.1358
Trypanosoma brucei	beta tubulin	0.0246	0.8122	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0246	0.8122	1
Echinococcus multilocularis	hypothetical protein	0.019	0.4742	0.4682
Schistosoma mansoni	tubulin subunit alpha	0.019	0.4742	0.4682
Toxoplasma gondii	alpha tubulin TUBA1	0.019	0.4742	0.4682
Leishmania major	beta tubulin	0.0246	0.8122	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.019	0.4742	0.5839
Leishmania major	alpha tubulin	0.019	0.4742	0.4682
Trypanosoma cruzi	alpha tubulin, putative	0.019	0.4742	0.4682
Echinococcus multilocularis	tubulin alpha 3 chain	0.019	0.4742	0.4682
Entamoeba histolytica	tubulin alpha-1 chain	0.019	0.4742	0.4682
Trypanosoma brucei	beta tubulin	0.0246	0.8122	1
Trichomonas vaginalis	tubulin beta chain, putative	0.019	0.4742	0.5839
Echinococcus multilocularis	tubulin alpha 1C chain	0.019	0.4742	0.4682
Leishmania major	beta tubulin	0.0246	0.8122	1
Toxoplasma gondii	alpha-tubulin I, putative	0.019	0.4742	0.4682
Brugia malayi	Tubulin beta-1 chain	0.0246	0.8122	1
Schistosoma mansoni	alpha tubulin	0.019	0.4742	0.4682
Brugia malayi	beta-tubulin, identical	0.0246	0.8122	1
Echinococcus granulosus	beta tubulin	0.0246	0.8122	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.014	0.1767	0.2175
Echinococcus granulosus	tubulin alpha chain	0.019	0.4742	0.4682
Schistosoma mansoni	tubulin subunit beta	0.0246	0.8122	1
Echinococcus multilocularis	geminin	0.0205	0.5625	0.607
Leishmania major	beta tubulin	0.0246	0.8122	1
Plasmodium vivax	tubulin alpha chain, putative	0.019	0.4742	0.4682
Loa Loa (eye worm)	alpha-tubulin	0.019	0.4742	0.5839
Plasmodium falciparum	alpha tubulin 2	0.019	0.4742	0.4682
Toxoplasma gondii	beta-1 tubulin, putative	0.0246	0.8122	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.019	0.4742	0.5839
Loa Loa (eye worm)	tubulin alpha chain	0.019	0.4742	0.5839
Giardia lamblia	Alpha-tubulin	0.019	0.4742	0.4682
Brugia malayi	tubulin alpha chain - mouse	0.019	0.4742	0.4682
Echinococcus multilocularis	peroxisome assembly protein 26	0.019	0.4742	0.4682
Echinococcus multilocularis	beta tubulin	0.0246	0.8122	1
Toxoplasma gondii	beta-tubulin, putative	0.0246	0.8122	1
Echinococcus granulosus	tubulin alpha chain	0.019	0.4742	0.4682
Plasmodium falciparum	alpha tubulin 1	0.019	0.4742	0.4682
Plasmodium vivax	tubulin alpha chain, putative	0.019	0.4742	0.4682
Echinococcus granulosus	tubulin subunit TubB	0.019	0.4742	0.4682
Schistosoma mansoni	tubulin subunit beta	0.0246	0.8122	1
Echinococcus granulosus	tubulin alpha chain	0.019	0.4742	0.4682
Leishmania major	beta tubulin	0.0246	0.8122	1
Entamoeba histolytica	tubulin family protein	0.0246	0.8122	1
Trypanosoma cruzi	beta tubulin, putative	0.0246	0.8122	1
Leishmania major	alpha tubulin	0.019	0.4742	0.4682
Trypanosoma brucei	alpha tubulin	0.019	0.4742	0.4682
Leishmania major	beta tubulin	0.0246	0.8122	1
Leishmania major	alpha tubulin	0.019	0.4742	0.4682
Echinococcus granulosus	tubulin alpha 3 chain	0.019	0.4742	0.4682
Loa Loa (eye worm)	tubulin beta-4 chain	0.0246	0.8122	1
Echinococcus granulosus	tubulin subunit beta	0.0246	0.8122	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.019	0.4742	0.4682
Trichomonas vaginalis	tubulin alpha chain, putative	0.0246	0.8122	1
Leishmania major	alpha tubulin	0.019	0.4742	0.4682
Leishmania major	alpha tubulin	0.019	0.4742	0.4682
Schistosoma mansoni	tubulin subunit beta	0.0246	0.8122	1
Loa Loa (eye worm)	tubulin alpha 2	0.0129	0.1103	0.1358
Trypanosoma brucei	alpha tubulin	0.019	0.4742	0.4682
Loa Loa (eye worm)	beta-tubulin	0.0246	0.8122	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.019	0.4742	0.4682
Trichomonas vaginalis	tubulin gamma chain, putative	0.014	0.1767	0.2175
Echinococcus multilocularis	Tubulin beta 2C chain	0.0246	0.8122	1
Trichomonas vaginalis	tubulin beta chain, putative	0.019	0.4742	0.5839
Loa Loa (eye worm)	hypothetical protein	0.019	0.4742	0.5839
Echinococcus multilocularis	tubulin alpha 1C chain	0.019	0.4742	0.4682
Echinococcus granulosus	Tubulin beta 2C chain	0.0246	0.8122	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.019	0.4742	0.4682
Loa Loa (eye worm)	tubulin beta-1 chain	0.0246	0.8122	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0246	0.8122	1
Giardia lamblia	Beta tubulin	0.0246	0.8122	1
Leishmania major	beta tubulin	0.0246	0.8122	1
Leishmania major	alpha tubulin	0.019	0.4742	0.4682
Loa Loa (eye worm)	tubulin beta-2A chain	0.0246	0.8122	1
Loa Loa (eye worm)	tubulin alpha 2	0.0129	0.1103	0.1358
Brugia malayi	Tubulin alpha-2 chain	0.019	0.4742	0.4682
Leishmania major	beta tubulin	0.0246	0.8122	1
Loa Loa (eye worm)	alpha-tubulin	0.019	0.4742	0.5839
Trichomonas vaginalis	tubulin beta chain, putative	0.019	0.4742	0.5839
Leishmania major	alpha tubulin	0.019	0.4742	0.4682
Schistosoma mansoni	tubulin subunit beta	0.0246	0.8122	1
Echinococcus multilocularis	tubulin subunit TubB	0.019	0.4742	0.4682
Echinococcus multilocularis	tubulin alpha chain	0.019	0.4742	0.4682
Echinococcus multilocularis	tubulin alpha chain	0.019	0.4742	0.4682
Brugia malayi	Tubulin alpha-2 chain	0.019	0.4742	0.4682
Schistosoma mansoni	tubulin subunit beta	0.0246	0.8122	1
Echinococcus granulosus	peroxisome assembly protein 26	0.019	0.4742	0.4682
Echinococcus granulosus	tubulin beta 4A class IVa	0.0246	0.8122	1
Schistosoma mansoni	hypothetical protein	0.0205	0.5625	0.607
Leishmania major	beta tubulin	0.0246	0.8122	1
Leishmania major	beta tubulin	0.0246	0.8122	1
Echinococcus multilocularis	tubulin alpha chain	0.019	0.4742	0.4682
Leishmania major	beta tubulin	0.0246	0.8122	1
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0129	0.1103	0.1358
Trypanosoma brucei	alpha tubulin	0.019	0.4742	0.4682
Plasmodium vivax	tubulin beta chain, putative	0.0246	0.8122	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0246	0.8122	1
Leishmania major	beta tubulin	0.0246	0.8122	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0246	0.8122	1
Schistosoma mansoni	alpha tubulin	0.019	0.4742	0.4682
Echinococcus granulosus	Tubulin alpha 1 chain	0.019	0.4742	0.4682
Leishmania major	alpha tubulin	0.019	0.4742	0.4682
Trypanosoma brucei	beta tubulin	0.0246	0.8122	1
Loa Loa (eye worm)	tubulin gamma chain	0.014	0.1767	0.2175
Schistosoma mansoni	tubulin subunit alpha	0.019	0.4742	0.4682
Trichomonas vaginalis	tubulin gamma chain, putative	0.0246	0.8122	1
Loa Loa (eye worm)	BEN-1 protein	0.0246	0.8122	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.014	0.1767	0.2175
Brugia malayi	alpha-tubulin	0.019	0.4742	0.4682
Schistosoma mansoni	tubulin subunit alpha	0.019	0.4742	0.4682
Echinococcus multilocularis	tubulin alpha 3 chain	0.019	0.4742	0.4682
Trichomonas vaginalis	tubulin beta chain, putative	0.019	0.4742	0.5839
Trichomonas vaginalis	tubulin, putative	0.0246	0.8122	1
Leishmania major	beta tubulin	0.0246	0.8122	1
Leishmania major	alpha tubulin	0.019	0.4742	0.4682
Trichomonas vaginalis	tubulin epsilon chain, putative	0.019	0.4742	0.5839
Echinococcus granulosus	tubulin alpha 3 chain	0.019	0.4742	0.4682
Trypanosoma brucei	alpha tubulin	0.019	0.4742	0.4682
Brugia malayi	Tubulin alpha chain	0.019	0.4742	0.4682
Leishmania major	beta tubulin	0.0246	0.8122	1
Leishmania major	beta tubulin	0.0246	0.8122	1
Leishmania major	alpha tubulin	0.019	0.4742	0.4682
Echinococcus granulosus	Tubulin beta 2C chain	0.0246	0.8122	1
Entamoeba histolytica	tubulin family protein	0.0246	0.8122	1
Echinococcus granulosus	tubulin alpha chain	0.019	0.4742	0.4682
Trypanosoma brucei	beta tubulin	0.0246	0.8122	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0246	0.8122	1
Leishmania major	beta tubulin	0.0246	0.8122	1
Leishmania major	beta tubulin	0.0246	0.8122	1
Echinococcus multilocularis	beta tubulin	0.0246	0.8122	1
Echinococcus multilocularis	tubulin alpha chain	0.019	0.4742	0.4682
Loa Loa (eye worm)	tubulin alpha-2 chain	0.019	0.4742	0.5839
Echinococcus multilocularis	Tubulin alpha 1 chain	0.019	0.4742	0.4682
Echinococcus multilocularis	Tubulin beta 2C chain	0.0246	0.8122	1
Echinococcus granulosus	tubulin alpha chain	0.019	0.4742	0.4682
Echinococcus multilocularis	tubulin alpha chain	0.019	0.4742	0.4682
Giardia lamblia	Beta tubulin	0.0246	0.8122	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0246	0.8122	1
Toxoplasma gondii	beta tubulin	0.0246	0.8122	1
Loa Loa (eye worm)	BEN-1 protein	0.0246	0.8122	1
Loa Loa (eye worm)	tubulin beta chain	0.0246	0.8122	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0246	0.8122	1
Leishmania major	beta tubulin	0.0246	0.8122	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0246	0.8122	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.019	0.4742	0.4682
Plasmodium falciparum	tubulin beta chain	0.0246	0.8122	1
Leishmania major	alpha tubulin	0.019	0.4742	0.4682
Schistosoma mansoni	hypothetical protein	0.0205	0.5625	0.607
Loa Loa (eye worm)	hypothetical protein	0.0129	0.1103	0.1358
Echinococcus granulosus	alpha tubulin	0.019	0.4742	0.4682
Echinococcus granulosus	geminin	0.0205	0.5625	0.607

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0041 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 0.5623 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	26.8545 uM	PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	30.1313 uM	PUBCHEM_BIOASSAY: Tb PFK orthogonal confirmatory assay using ATP depletion (Kinase-Glo Plus) as an alternative measure of Tb PFK activity: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768]	ChEMBL.	No reference
Potency (functional)	37.933 uM	PUBCHEM_BIOASSAY: Inhibitors of T. brucei phosphofructokinase: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768]	ChEMBL.	No reference
Potency (functional)	37.933 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference

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: CHEMBL1397284

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 1282166