TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 519.013 | Formula: C25H33ClN5O5-
H donors: 6 H acceptors: 6 LogP: 2.34 Rotable bonds: 12
Rule of 5 violations (Lipinski): 3
SMILES: OCCNCCNc1ccc2c3c1c(=O)c1c(O)ccc(c1c3nn2CC(CN(CC)CC)O)O.[Cl-]
InChi: 1S/C25H33N5O5.ClH/c1-3-29(4-2)13-15(32)14-30-17-6-5-16(27-10-9-26-11-12-31)20-21(17)24(28-30)22-18(33)7-8-19(34)23(22)25(20)35;/h5-8,15,26-27,31-34H,3-4,9-14H2,1-2H3;1H/p-1
InChiKey: IPDLYTQOUCJYBU-UHFFFAOYSA-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
Schistosoma mansoni	hypothetical protein	0.0036	0.0218	0.0281
Echinococcus multilocularis	acetylcholinesterase	0.0158	0.2887	0.2872
Loa Loa (eye worm)	carboxylesterase	0.0027	0.0022	0.0053
Echinococcus multilocularis	lamin	0.0055	0.0646	0.0626
Brugia malayi	serine/threonine-protein kinase plk-2	0.0099	0.161	0.3808
Schistosoma mansoni	lamin	0.0055	0.0646	0.0897
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0578	0.1333
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0037	0.0257	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0022	0.0053
Trichomonas vaginalis	set domain proteins, putative	0.0248	0.4849	1
Loa Loa (eye worm)	hypothetical protein	0.0158	0.2887	0.6887
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0218	0.0469
Trypanosoma cruzi	polo-like protein kinase, putative	0.0099	0.161	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0037	0.0257	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0022	0.0053
Schistosoma mansoni	serine/threonine protein kinase	0.0099	0.161	0.2282
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0218	0.052
Schistosoma mansoni	ap endonuclease	0.0037	0.0257	0.0337
Echinococcus multilocularis	neuropeptide s receptor	0.0484	1	1
Echinococcus multilocularis	musashi	0.0055	0.0646	0.0626
Echinococcus multilocularis	neuropeptide receptor A26	0.0484	1	1
Schistosoma mansoni	hypothetical protein	0.0345	0.698	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0122	0.01
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0578	0.1379
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0122	0.01
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0096	0.0075
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0099	0.161	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0122	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0158	0.2887	0.6887
Echinococcus granulosus	intermediate filament protein	0.0055	0.0646	0.0626
Brugia malayi	Carboxylesterase family protein	0.0158	0.2887	0.687
Trypanosoma cruzi	polo-like protein kinase, putative	0.0099	0.161	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0037	0.0257	1
Echinococcus multilocularis	geminin	0.0345	0.698	0.6974
Trichomonas vaginalis	ap endonuclease, putative	0.0037	0.0257	0.0485
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0099	0.161	0.3841
Echinococcus granulosus	neuropeptide receptor A26	0.0484	1	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0261	0.0036
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0578	0.1333
Giardia lamblia	Kinase, PLK	0.0099	0.161	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0037	0.0257	0.0612
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.003	0.0086	0.0205
Loa Loa (eye worm)	carboxylesterase	0.0158	0.2887	0.6887
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0022	0.0053
Trichomonas vaginalis	CAMK family protein kinase	0.0099	0.161	0.329
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0099	0.161	0.1592
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0099	0.161	0.1592
Brugia malayi	cytoplasmic intermediate filament protein	0.003	0.0086	0.0153
Echinococcus granulosus	carboxylesterase 5A	0.0158	0.2887	0.2872
Trypanosoma brucei	polo-like protein kinase	0.0099	0.161	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0037	0.0257	0.0235
Onchocerca volvulus		0.0055	0.0646	0.1293
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0037	0.0257	1
Echinococcus multilocularis	lamin dm0	0.0055	0.0646	0.0626
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0122	0.0143
Echinococcus granulosus	acetylcholinesterase	0.0158	0.2887	0.2872
Brugia malayi	hypothetical protein	0.0038	0.0261	0.0573
Entamoeba histolytica	hypothetical protein	0.0038	0.0261	0.0036
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0055	0.0646	0.1542
Brugia malayi	Carboxylesterase family protein	0.0158	0.2887	0.687
Brugia malayi	Pre-SET motif family protein	0.0218	0.4193	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0646	0.1542
Trichomonas vaginalis	CAMK family protein kinase	0.0049	0.0514	0.1019
Schistosoma mansoni	intermediate filament proteins	0.0055	0.0646	0.0897
Echinococcus granulosus	lamin	0.0055	0.0646	0.0626
Schistosoma mansoni	kinase	0.0051	0.0543	0.0748
Trichomonas vaginalis	CAMK family protein kinase	0.0099	0.161	0.329
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0122	0.01
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0122	0.029
Trichomonas vaginalis	CAMK family protein kinase	0.0099	0.161	0.329
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0218	0.4193	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0022	0.0053
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0261	0.024
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0261	0.024
Trichomonas vaginalis	CAMK family protein kinase	0.0099	0.161	0.329
Loa Loa (eye worm)	acetylcholinesterase 1	0.0158	0.2887	0.6887
Loa Loa (eye worm)	carboxylesterase	0.0027	0.0022	0.0053
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0037	0.0257	0.5
Trichomonas vaginalis	ap endonuclease, putative	0.0037	0.0257	0.0485
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0099	0.161	0.329
Entamoeba histolytica	hypothetical protein	0.0038	0.0261	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0022	0.0053
Onchocerca volvulus		0.0248	0.4849	1
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0261	0.0344
Echinococcus granulosus	lamin dm0	0.0055	0.0646	0.0626
Echinococcus multilocularis	acetylcholinesterase	0.0158	0.2887	0.2872
Schistosoma mansoni	hypothetical protein	0.0345	0.698	1
Schistosoma mansoni	hypothetical protein	0.0038	0.0261	0.0344
Entamoeba histolytica	hypothetical protein	0.0038	0.0261	0.0036
Trichomonas vaginalis	CAMK family protein kinase	0.0099	0.161	0.329
Onchocerca volvulus		0.0031	0.0122	0.0205
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0158	0.2887	0.4117
Trichomonas vaginalis	CAMK family protein kinase	0.0099	0.161	0.329
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0624	0.1489
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0037	0.0257	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0022	0.0053
Brugia malayi	Intermediate filament tail domain containing protein	0.0055	0.0646	0.1496
Brugia malayi	intermediate filament protein	0.0055	0.0646	0.1496
Onchocerca volvulus		0.0055	0.0646	0.1293
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0022	0.0053
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0122	0.0143
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.0578	0.1379
Brugia malayi	Pre-SET motif family protein	0.0031	0.0122	0.0238
Echinococcus multilocularis	carboxylesterase 5A	0.0158	0.2887	0.2872
Echinococcus granulosus	acetylcholinesterase	0.0158	0.2887	0.2872
Schistosoma mansoni	lamin	0.0055	0.0646	0.0897
Toxoplasma gondii	exonuclease III APE	0.0037	0.0257	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0022	0.0053
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0037	0.0257	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0122	0.0143
Trichomonas vaginalis	CAMK family protein kinase	0.0099	0.161	0.329
Trichomonas vaginalis	CAMK family protein kinase	0.0049	0.0514	0.1019
Brugia malayi	exodeoxyribonuclease III family protein	0.0037	0.0257	0.0562
Schistosoma mansoni	ap endonuclease	0.0037	0.0257	0.0337
Loa Loa (eye worm)	intermediate filament protein	0.0055	0.0646	0.1542
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0099	0.161	1
Echinococcus granulosus	geminin	0.0345	0.698	0.6974

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 5.3	Activity against P388 leukemia cells in mice, by intraperitoneal dosing and net log tumor cell kill was reported	ChEMBL.	3806589
Dose (functional)	= 12.5 mg kg-1	Optimal dose per injection in mg/kg required to inhibit growth of P388 leukemia cells in mice	ChEMBL.	3806589
IC50 (functional)	= 8.4 M	Tested in vitro against murine L1210 leukemia.	ChEMBL.	3806589
T/C (functional)	= 223 %	Inhibition of P388 leukemia cells in mice, measured as percent treated to the control values with the number of 30 day survivors	ChEMBL.	3806589

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: 132972

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 31635