TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 467.925 | Formula: C24H24ClN4O4-
H donors: 1 H acceptors: 4 LogP: 1.43 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cccc(c4cc3Cn1c2=O)/N=C(\N(C)C)/C.[Cl-]
InChi: 1S/C24H24N4O4.ClH/c1-5-24(31)17-10-20-21-14(11-28(20)22(29)16(17)12-32-23(24)30)9-15-18(25-13(2)27(3)4)7-6-8-19(15)26-21;/h6-10,31H,5,11-12H2,1-4H3;1H/p-1/b25-13+;/t24-;/m0./s1
InChiKey: GUGPMYONTGYXQB-VLFAQOGJSA-M

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
Brugia malayi	beta-lactamase	0.0035	0.0248	0.0874
Loa Loa (eye worm)	helix-loop-helix DNA-binding domain-containing protein	0.0036	0.0262	0.0548
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0248	0.0722
Onchocerca volvulus		0.0035	0.0248	0.0054
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0248	0.0129
Trypanosoma cruzi	DNA topoisomerase type IB small subunit, putative	0.0057	0.0533	0.2236
Plasmodium vivax	SET domain protein, putative	0.0034	0.0232	0.0456
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0034	0.0232	0.0031
Schistosoma mansoni	DNA topoisomerase type I	0.0226	0.2731	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0248	0.0097
Onchocerca volvulus		0.0051	0.0457	0.0745
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0248	0.0498
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0248	0.5
Leishmania major	hypothetical protein, conserved	0.0035	0.0248	0.0722
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.0051	0.0461	0.1277
Schistosoma mansoni	DNA topoisomerase type I	0.0169	0.1994	0.7058
Brugia malayi	hypothetical protein	0.0024	0.0112	0.0396
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0098	0.1066	0.0854
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0248	0.0498
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0223	0.269	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0248	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0259	0.0536
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0224	0.0789
Mycobacterium ulcerans	lipase LipD	0.0035	0.0248	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0248	0.0498
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0248	0.0519
Echinococcus granulosus	DNA topoisomerase 1	0.0226	0.2731	1
Trichomonas vaginalis	set domain proteins, putative	0.0267	0.326	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0423	0.1488
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0248	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0248	0.0097
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0098	0.1066	0.3754
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0098	0.1066	0.3357
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0098	0.1066	0.3357
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0259	0.0536
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0423	0.1137
Onchocerca volvulus		0.0035	0.0248	0.0054
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0248	0.0722
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0232	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0248	0.0498
Schistosoma mansoni	aryl hydrocarbon receptor nuclear translocator homolog (darnt)	0.0036	0.0262	0.0151
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0098	0.1066	0.3379
Toxoplasma gondii	ABC1 family protein	0.0035	0.0248	0.0519
Loa Loa (eye worm)	DNA topoisomerase I	0.0226	0.2731	0.9603
Brugia malayi	hypothetical protein	0.0036	0.0259	0.091
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0098	0.1066	0.0854
Plasmodium vivax	topoisomerase I, putative	0.0226	0.2731	1
Leishmania major	DNA topoisomerase type IB small subunit	0.0057	0.0533	0.2236
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0232	0.0031
Trypanosoma brucei	DNA topoisomerase IB, large subunit	0.0169	0.1994	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0248	0.0498
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0423	0.1137
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0232	0.0031
Brugia malayi	beta-lactamase family protein	0.0035	0.0248	0.0874
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0098	0.1066	0.3379
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0248	0.0498
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0259	0.0536
Echinococcus multilocularis	aryl hydrocarbon receptor	0.0051	0.0461	0.0234
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0248	0.0498
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0248	0.0498
Brugia malayi	beta-lactamase family protein	0.0035	0.0248	0.0874
Brugia malayi	hypothetical protein	0.0036	0.0262	0.0922
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0098	0.1066	0.3357
Brugia malayi	DNA topoisomerase I	0.0226	0.2731	0.9619
Trypanosoma cruzi	DNA topoisomerase IB, large subunit, putative	0.0169	0.1994	1
Brugia malayi	Helix-loop-helix DNA-binding domain containing protein	0.0036	0.0262	0.0922
Onchocerca volvulus	Protein cycle homolog	0.0036	0.0262	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0224	0.0409
Brugia malayi	aryl hydrocarbon receptor nuclear translocator protein, putative	0.0036	0.0262	0.0922
Schistosoma mansoni	DNA topoisomerase type I	0.0169	0.1994	0.7058
Toxoplasma gondii	DNA topoisomerase I, putative	0.0226	0.2731	1
Trypanosoma brucei	DNA topoisomerase type IB small subunit	0.0057	0.0533	0.2236
Leishmania major	DNA topoisomerase IB, large subunit	0.0169	0.1994	1
Brugia malayi	Pre-SET motif family protein	0.0234	0.284	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0248	0.5
Onchocerca volvulus		0.0035	0.0248	0.0054
Echinococcus multilocularis	DNA topoisomerase 1	0.0226	0.2731	0.2559
Onchocerca volvulus		0.0267	0.326	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0248	0.0874
Brugia malayi	hypothetical protein	0.0051	0.0457	0.1611
Echinococcus granulosus	histone lysine methyltransferase setb	0.0034	0.0232	0.0064
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0248	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0248	0.5
Brugia malayi	aryl hydrocarbon receptor AHR-1	0.0036	0.0259	0.091
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0248	0.0722
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0234	0.284	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0098	0.1066	0.3496
Echinococcus granulosus	aryl hydrocarbon receptor	0.0051	0.0461	0.0974
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0232	0.0438
Brugia malayi	Pre-SET motif family protein	0.0034	0.0232	0.0817
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0259	0.0536
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0034	0.0232	0.0456
Plasmodium falciparum	topoisomerase I	0.0226	0.2731	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0457	0.1265
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0248	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0423	0.1488

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 688.8 nM	Compound was tested in vitro for cytotoxicity against L1210 murine leukemia cells.	ChEMBL.	No reference
IC50 (binding)	= 3.5 uM	Compound was tested in vitro for inhibition of topoisomerase I.	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: 365788

Bibliographic References

No literature references available for this target.

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Detailed information for compound 274445