TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 359.418 | Formula: C23H21NO3
H donors: 1 H acceptors: 3 LogP: 4.15 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C1[C@@H](C)[C@@](N1Cc1ccc2c(c1)cccc2)(Cc1ccccc1)C(=O)O
InChi: 1S/C23H21NO3/c1-16-21(25)24(15-18-11-12-19-9-5-6-10-20(19)13-18)23(16,22(26)27)14-17-7-3-2-4-8-17/h2-13,16H,14-15H2,1H3,(H,26,27)/t16-,23+/m1/s1
InChiKey: SIBQTSITSDLVTE-MWTRTKDXSA-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
Plasmodium vivax	thioredoxin reductase, putative	0.0037	0.1147	1
Toxoplasma gondii	exonuclease III APE	0.0018	0.0485	0.2471
Echinococcus multilocularis	muscleblind protein 1	0.0159	0.5535	1
Trichomonas vaginalis	glutathione reductase, putative	0.0013	0.0287	0.001
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0013	0.0287	0.0113
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1422	0.2326
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	1	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0013	0.0287	0.0059
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0016	0.0396	0.345
Mycobacterium tuberculosis	Probable dehydrogenase	0.0084	0.2833	0.5644
Brugia malayi	glutathione reductase	0.0037	0.1147	0.1827
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1944	0.3672
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.0485	0.0485
Schistosoma mansoni	DNA helicase recq5	0.001	0.0176	0.0419
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0485	0.0315
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0013	0.0287	0.0059
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0485	0.0578
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0013	0.0287	0.2458
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0138	0.4799	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0485	0.0866
Leishmania major	trypanothione reductase	0.0037	0.1147	0.522
Schistosoma mansoni	DNA helicase recq1	0.001	0.0176	0.0419
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	1	1
Brugia malayi	Bloom's syndrome protein homolog	0.0023	0.0666	0.0932
Echinococcus granulosus	muscleblind protein	0.0159	0.5535	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1944	0.4795
Trichomonas vaginalis	DNA helicase recq, putative	0.0023	0.0666	0.04
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0013	0.0287	0.1146
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0016	0.0389	0.1974
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1422	0.3505
Loa Loa (eye worm)	RecQ helicase	0.0023	0.0666	0.1193
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0013	0.0287	0.2458
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0013	0.0287	0.0113
Echinococcus multilocularis	muscleblind protein	0.0159	0.5535	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.1422	0.234
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0084	0.2833	0.5644
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0093	0.3168	0.1705
Plasmodium falciparum	thioredoxin reductase	0.0037	0.1147	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0013	0.0287	0.1146
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0176	0.0873
Loa Loa (eye worm)	hypothetical protein	0.0117	0.4035	0.7287
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0013	0.0287	0.2458
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0485	0.4197
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0013	0.0287	0.0059
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	1	1
Toxoplasma gondii	thioredoxin reductase	0.0037	0.1147	0.5888
Mycobacterium tuberculosis	Probable oxidoreductase	0.0093	0.3168	0.6386
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0485	0.1249
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.001	0.0176	0.0306
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0013	0.0287	0.2458
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0485	0.0439
Echinococcus granulosus	thioredoxin glutathione reductase	0.0037	0.1165	0.1845
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0013	0.0287	0.2502
Giardia lamblia	Fructose-bisphosphate aldolase	0.0283	1	1
Plasmodium falciparum	glutathione reductase	0.0013	0.0287	0.1146
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0013	0.0287	0.2458
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	1	1
Trypanosoma brucei	trypanothione reductase	0.0037	0.1147	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0013	0.0287	0.5
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0138	0.4799	1
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0013	0.0287	0.0208
Treponema pallidum	fructose-bisphosphate aldolase	0.0283	1	1
Loa Loa (eye worm)	hypothetical protein	0.0159	0.5535	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.1944	0.3672
Schistosoma mansoni	ap endonuclease	0.0018	0.0485	0.1185
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0485	0.2393
Loa Loa (eye worm)	thioredoxin reductase	0.0037	0.1147	0.2063
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0013	0.0287	0.0225
Trichomonas vaginalis	mercuric reductase, putative	0.0013	0.0287	0.001
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0093	0.3168	0.6386
Trypanosoma cruzi	trypanothione reductase, putative	0.0013	0.0287	0.2458
Plasmodium falciparum	glutathione reductase	0.0037	0.1147	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0037	0.1165	0.1845
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0485	0.0595
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0013	0.0287	0.0208
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1422	0.3505
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1944	0.3672
Loa Loa (eye worm)	hypothetical protein	0.001	0.0176	0.0306
Schistosoma mansoni	ap endonuclease	0.0018	0.0485	0.1185
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0485	1
Echinococcus granulosus	bloom syndrome protein	0.0023	0.0666	0.0915
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0013	0.0287	0.0113
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0013	0.0287	0.0694
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0084	0.2833	0.5644
Loa Loa (eye worm)	hypothetical protein	0.0159	0.5535	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.1422	0.2561
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0013	0.0287	0.2458
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0176	0.0873
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1944	0.4795
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.002	0.0565	0.4005
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.1944	0.3299
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0485	0.0214
Toxoplasma gondii	NADPH-glutathione reductase	0.0013	0.0287	0.1447
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0093	0.3168	0.6386
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	1	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0485	0.0578
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0485	0.0214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1422	0.3505
Echinococcus multilocularis	bloom syndrome protein	0.0023	0.0666	0.0915
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1422	0.2326
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0013	0.0287	0.2458
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0012	0.0277	0.2372
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	1	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.1944	0.3299
Brugia malayi	Thioredoxin reductase	0.0037	0.1147	0.1827
Trypanosoma cruzi	trypanothione reductase, putative	0.0037	0.1147	1
Brugia malayi	Muscleblind-like protein	0.0159	0.5535	1
Plasmodium falciparum	thioredoxin reductase	0.0013	0.0287	0.1146
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.1944	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0138	0.4799	1
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0013	0.0287	0.0113
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0176	0.0018
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0485	0.4197
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0485	0.0479
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0037	0.1147	0.1906
Mycobacterium tuberculosis	Probable reductase	0.0084	0.2833	0.5644
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0013	0.0287	0.2458
Loa Loa (eye worm)	glutathione reductase	0.0037	0.1147	0.2063
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0084	0.2833	0.5644
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0084	0.2833	0.5644
Treponema pallidum	NADH oxidase	0.0013	0.0287	0.0281
Trichomonas vaginalis	DNA helicase recq1, putative	0.0023	0.0666	0.04
Schistosoma mansoni	blooms syndrome DNA helicase	0.0018	0.049	0.1198
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0013	0.0287	0.1447
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1944	0.3672
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0283	1	1
Plasmodium vivax	glutathione reductase, putative	0.0037	0.1147	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0485	0.4231
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	1	1
Entamoeba histolytica	recQ family DNA helicase	0.0005	0.0007	0.0007
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1422	0.2326
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.1944	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0013	0.0287	0.2502
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.0485	0.0439
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0485	0.3187
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0176	0.0018
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1422	0.2326
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0013	0.0287	0.0059
Entamoeba histolytica	recQ family helicase, putative	0.0012	0.0277	0.0277
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0013	0.0287	0.0113

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	> 27.8 uM	Cytotoxicity against human MDA-MB-231 cells after 72 hrs by SRB assay	ChEMBL.	21885166
GI50 (functional)	> 27.8 uM	Cytotoxicity against human A549 cells after 72 hrs by SRB assay	ChEMBL.	21885166
GI50 (functional)	> 27.8 uM	Cytotoxicity against human HT-29 cells after 72 hrs by SRB assay	ChEMBL.	21885166

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: CHEMBL1831323

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 1109800