TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 384.813 | Formula: C20H17ClN2O4
H donors: 0 H acceptors: 3 LogP: 3.94 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CN(CC(Oc1cc2oc3c(c2cc1Cl)C(=O)c1c(C3=O)nccc1)C)C
InChi: 1S/C20H17ClN2O4/c1-10(9-23(2)3)26-15-8-14-12(7-13(15)21)16-18(24)11-5-4-6-22-17(11)19(25)20(16)27-14/h4-8,10H,9H2,1-3H3
InChiKey: JTKGQAOAZSNXIC-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	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.1218	0.112
Echinococcus multilocularis	axis inhibition protein axin	0.0019	0.0264	0.0155
Onchocerca volvulus	UPF0528 protein homolog	0.004	0.0805	0.1411
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0138	0.3304	0.3229
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.085	1
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0264	0.0464
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0264	0.0343
Echinococcus multilocularis	beta adrenergic receptor kinase	0.0019	0.0264	0.0155
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0264	0.0464
Brugia malayi	Pre-SET motif family protein	0.0203	0.4983	0.8947
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0109	0.258	0.5
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0109	0.258	0.5
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0109	0.258	1
Echinococcus granulosus	expressed protein	0.0365	0.9107	0.9097
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0264	0.0464
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0531	0.0274
Brugia malayi	regulator of G-protein signaling rgs-7	0.0019	0.0264	0.0475
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.085	1
Onchocerca volvulus		0.0026	0.0459	0.0805
Echinococcus multilocularis	lamin dm0	0.0026	0.0459	0.0352
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0226	0.557	0.7226
Brugia malayi	acetyltransferase, GNAT family protein	0.0142	0.3405	0.6114
Trypanosoma brucei	variant surface glycoprotein (VSG), putative	0.0109	0.258	0.5
Echinococcus granulosus	axis inhibition protein axin	0.0019	0.0264	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0111	0.0144
Brugia malayi	hypothetical protein	0.0019	0.0264	0.0475
Trypanosoma brucei	calpain-like protein, putative	0.0109	0.258	0.5
Echinococcus granulosus	lamin	0.0026	0.0459	0.0352
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0459	0.0596
Echinococcus multilocularis	regulator of G protein signaling 7	0.0019	0.0264	0.0155
Loa Loa (eye worm)	hypothetical protein	0.004	0.0805	0.1044
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.0146	0.0263
Echinococcus granulosus	lamin dm0	0.0026	0.0459	0.0352
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0531	0.0274
Onchocerca volvulus		0.0231	0.5701	1
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.0019	0.0264	0.0475
Plasmodium falciparum	histone acetyltransferase GCN5	0.0038	0.0761	0.5
Schistosoma mansoni	hypothetical protein	0.04	1	1
Brugia malayi	PXA domain containing protein	0.0019	0.0264	0.0475
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0109	0.258	0.5
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0056	0.1218	1
Brugia malayi	NC domain containing protein	0.004	0.0805	0.1445
Onchocerca volvulus		0.0029	0.0531	0.0932
Brugia malayi	A-kinase anchor protein 10, precursor	0.0019	0.0264	0.0475
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0098	0.0128
Trypanosoma brucei	calpain, putative	0.0109	0.258	0.5
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.0019	0.0264	0.0343
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0142	0.3405	0.3331
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0264	0.0343
Echinococcus granulosus	axis inhibition protein axin	0.0019	0.0264	0.0155
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.0019	0.0264	0.0343
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0042	0.085	1
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.0109	0.258	0.5
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0531	0.0425
Loa Loa (eye worm)	hypothetical protein	0.031	0.7708	1
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0109	0.258	1
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0459	0.02
Echinococcus multilocularis	expressed protein	0.0365	0.9107	0.9097
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0056	0.1218	0.098
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.085	0.0748
Brugia malayi	hypothetical protein	0.0119	0.2825	0.5073
Echinococcus granulosus	A kinase anchor protein 10 mitochondrial	0.0019	0.0264	0.0155
Toxoplasma gondii	hypothetical protein	0.004	0.0805	0.8577
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0109	0.258	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0203	0.4983	0.6465
Echinococcus granulosus	regulator of G protein signaling 7	0.0019	0.0264	0.0155
Brugia malayi	Pre-SET motif family protein	0.0029	0.0531	0.0954
Echinococcus granulosus	regulator of G protein signaling 3	0.0019	0.0264	0.0155
Echinococcus granulosus	intermediate filament protein	0.0026	0.0459	0.0352
Trichomonas vaginalis	regulator of G protein signaling 5, rgs5, putative	0.0019	0.0264	0.0464
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0109	0.258	0.5
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0531	0.0425
Echinococcus multilocularis	regulator of G protein signaling	0.0019	0.0264	0.0155
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0504	0.0397
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0531	0.0689
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0052	0.1122	0.1455
Brugia malayi	follicle stimulating hormone receptor	0.0226	0.557	1
Brugia malayi	regulator of G-protein signaling egl-10	0.0019	0.0264	0.0475
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0459	0.0596
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0042	0.085	0.1491
Echinococcus multilocularis	regulator of G protein signaling 3	0.0019	0.0264	0.0155
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0056	0.1218	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0531	0.0274
Loa Loa (eye worm)	RGS-3 protein	0.0019	0.0264	0.0343
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0019	0.0264	0.0475
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0531	0.0274
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0109	0.258	0.5
Echinococcus multilocularis	Regulator of G protein signaling 20	0.0019	0.0264	0.0155
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0109	0.258	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0264	0.0343
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0142	0.3405	0.3226
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0447	0.058
Brugia malayi	intermediate filament protein	0.0026	0.0459	0.0824
Giardia lamblia	Histone acetyltransferase GCN5	0.0038	0.0761	1
Echinococcus multilocularis	axis inhibition protein axin	0.0019	0.0264	0.0155
Loa Loa (eye worm)	PXA domain-containing protein	0.0019	0.0264	0.0343
Echinococcus multilocularis	lamin	0.0026	0.0459	0.0352
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0019	0.0264	0.0475
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0531	0.0425
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0264	0.0464
Schistosoma mansoni	lamin	0.0026	0.0459	0.02
Echinococcus multilocularis	regulator of G protein signaling 7	0.0019	0.0264	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0459	0.0596
Entamoeba histolytica	acetyltransferase, GNAT family	0.0038	0.0761	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0264	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0264	0.0343
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0056	0.1218	1
Trypanosoma brucei	hypothetical protein	0.0109	0.258	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0146	0.019
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0056	0.1218	0.2187
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0459	0.0824
Echinococcus multilocularis	regulator of G protein signaling 3	0.0019	0.0264	0.0155
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0109	0.258	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0098	0.0128
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0264	0.0343
Echinococcus multilocularis	A kinase anchor protein 10, mitochondrial	0.0019	0.0264	0.0155
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0264	0.0464
Brugia malayi	hypothetical protein	0.0019	0.0264	0.0475
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0264	0.0464
Echinococcus multilocularis	dnaJ subfamily B	0.04	1	1
Loa Loa (eye worm)	acetyltransferase	0.0142	0.3405	0.4418
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0109	0.258	0.5
Onchocerca volvulus		0.0026	0.0459	0.0805
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.1218	0.112
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0019	0.0264	0.0343
Echinococcus granulosus	regulator of G protein signaling 7	0.0019	0.0264	0.0155
Brugia malayi	PXA domain containing protein	0.0019	0.0264	0.0475
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0042	0.085	0.1491
Schistosoma mansoni	lamin	0.0026	0.0459	0.02
Echinococcus granulosus	beta-adrenergic receptor kinase	0.0019	0.0264	0.0155
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0109	0.258	0.5
Echinococcus granulosus	regulator of G protein signaling 3	0.0019	0.0264	0.0155
Echinococcus multilocularis	musashi	0.0026	0.0459	0.0352
Echinococcus granulosus	Regulator of G protein signaling 20	0.0019	0.0264	0.0155
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0109	0.258	1
Trichomonas vaginalis	set domain proteins, putative	0.0231	0.5701	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.06 uM	Cytotoxicity against human HL60 cells by SRB assay	ChEMBL.	17194596
IC50 (functional)	= 0.06 uM	Cytotoxicity against human HL60 cells by SRB assay	ChEMBL.	17194596
IC50 (functional)	= 0.1 uM	Cytotoxicity against human A549 cells by SRB assay	ChEMBL.	17194596
IC50 (functional)	= 0.1 uM	Cytotoxicity against human SNU638 cells by SRB assay	ChEMBL.	17194596
IC50 (functional)	= 0.1 uM	Cytotoxicity against human HT1080 cells by SRB assay	ChEMBL.	17194596
IC50 (functional)	= 0.1 uM	Cytotoxicity against human A549 cells by SRB assay	ChEMBL.	17194596
IC50 (functional)	= 0.1 uM	Cytotoxicity against human SNU638 cells by SRB assay	ChEMBL.	17194596
IC50 (functional)	= 0.1 uM	Cytotoxicity against human HT1080 cells by SRB assay	ChEMBL.	17194596
IC50 (functional)	= 0.13 uM	Cytotoxicity against human HCT116 cells by SRB assay	ChEMBL.	17194596
IC50 (functional)	= 0.13 uM	Cytotoxicity against human HCT116 cells by SRB assay	ChEMBL.	17194596
IC50 (functional)	= 0.15 uM	Cytotoxicity against human SK-OV-3 cells by SRB assay	ChEMBL.	17194596
IC50 (functional)	= 0.15 uM	Cytotoxicity against human SK-MEL-2 cells by SRB assay	ChEMBL.	17194596
IC50 (functional)	= 0.15 uM	Cytotoxicity against human SK-OV-3 cells by SRB assay	ChEMBL.	17194596
IC50 (functional)	= 0.15 uM	Cytotoxicity against human SK-MEL-2 cells by SRB assay	ChEMBL.	17194596
IC50 (functional)	= 0.17 uM	Cytotoxicity against human XF498 cells by SRB assay	ChEMBL.	17194596
IC50 (functional)	= 0.17 uM	Cytotoxicity against human XF498 cells by SRB assay	ChEMBL.	17194596
Inhibition (binding)	= 0 %	Inhibition of human topoisomerase 1-mediated DNA relaxation activity at 5 uM after 10 mins relative to control	ChEMBL.	17194596
Inhibition (binding)	= 0 %	Inhibition of human topoisomerase 1-mediated DNA relaxation activity at 5 uM after 10 mins relative to control	ChEMBL.	17194596
Inhibition (binding)	= 11 %	Inhibition of human topoisomerase 2-mediated KDNA decatenation activity at 5 uM after 10 mins relative to control	ChEMBL.	17194596

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17194596

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: CHEMBL244240

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 436798