TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 937.077 | Formula: C48H36Cl5N6O2P
H donors: 4 H acceptors: 3 LogP: 12.32 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: ClCCNP(=O)(Oc1ccc(cc1)/C/1=c/2\cc/c(=C(\c3ccc(cc3)Cl)/C3=N/C(=C(\c4[nH]c(/C(=C/5\N=C1C=C5)/c1ccc(cc1)Cl)cc4)/c1ccc(cc1)Cl)/C=C3)/[nH]2)NCCCl
InChi: 1S/C48H36Cl5N6O2P/c49-25-27-54-62(60,55-28-26-50)61-36-15-7-32(8-16-36)48-43-23-21-41(58-43)46(30-3-11-34(52)12-4-30)39-19-17-37(56-39)45(29-1-9-33(51)10-2-29)38-18-20-40(57-38)47(42-22-24-44(48)59-42)31-5-13-35(53)14-6-31/h1-24,56,59H,25-28H2,(H2,54,55,60)/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
InChiKey: LRYSVCXLEFVXFW-PJEPRTEXSA-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
Brugia malayi	Papain family cysteine protease containing protein	0.0019	0.0585	0.0585
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0171	1	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0481	0.0481
Entamoeba histolytica	acetyltransferase, GNAT family	0.0045	0.2195	1
Trypanosoma cruzi	ISWI complex protein	0.0018	0.0481	0.121
Giardia lamblia	Histone acetyltransferase GCN5	0.0045	0.2195	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0019	0.0585	0.2666
Trypanosoma brucei	cytochrome P450, putative	0.0014	0.0226	0.0569
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0054	0.274	0.274
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0585	0.2233
Onchocerca volvulus	Cathepsin L homolog	0.0019	0.0585	1
Trypanosoma brucei	ISWI complex protein	0.0018	0.0481	0.121
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0014	0.0226	0.5
Schistosoma mansoni	bromodomain containing protein	0.0078	0.4197	0.4197
Entamoeba histolytica	cysteine proteinase, putative	0.0019	0.0585	0.2666
Loa Loa (eye worm)	CYP4Cod1	0.0014	0.0226	0.0041
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0054	0.274	0.274
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0013	0.0186	0.0186
Onchocerca volvulus		0.0019	0.0585	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0585	0.0585
Leishmania major	cathepsin L-like protease	0.0019	0.0585	0.0957
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0585	0.0585
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.3978	1
Schistosoma mansoni	hypothetical protein	0.0024	0.0866	0.0866
Loa Loa (eye worm)	bromodomain containing protein	0.0025	0.0908	0.0735
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0052	0.2622	0.957
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0019	0.0585	0.2137
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0054	0.274	0.6887
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0026	0.1004	0.1004
Loa Loa (eye worm)	ctsf protein	0.0019	0.0585	0.0407
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.3978	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0104	0.583	0.583
Toxoplasma gondii	isocitrate dehydrogenase	0.0054	0.274	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0019	0.0585	0.0407
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0585	0.2233
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0104	0.583	0.583
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0073	0.3939	0.4131
Trypanosoma cruzi	cruzipain precursor, putative	0.0074	0.3978	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.3978	1
Brugia malayi	Cathepsin L-like precursor	0.0013	0.0186	0.0186
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0019	0.0585	0.0614
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0019	0.0585	0.2233
Schistosoma mansoni	zinc finger protein	0.0018	0.0481	0.0481
Echinococcus multilocularis	cysteine protease	0.0019	0.0585	0.0585
Schistosoma mansoni	methyl-cpg binding protein mbd	0.002	0.0608	0.0608
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0585	0.2233
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0054	0.274	0.5
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0054	0.274	0.67
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0019	0.0585	0.2137
Loa Loa (eye worm)	hypothetical protein	0.002	0.0608	0.0429
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0104	0.583	0.583
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0042	0.1969	0.2065
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0013	0.0186	0.071
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0585	0.2233
Brugia malayi	Bromodomain containing protein	0.0091	0.5042	0.5042
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0104	0.583	0.583
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.3978	1
Schistosoma mansoni	zinc finger protein	0.0027	0.1046	0.1046
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0585	0.2233
Onchocerca volvulus		0.0019	0.0585	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.3978	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0585	0.2233
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.3978	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0068	0.3579	0.8997
Leishmania major	cathepsin L-like protease	0.0074	0.3978	1
Loa Loa (eye worm)	cysteine protease	0.0019	0.0585	0.0407
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0171	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0019	0.0585	0.0585
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0019	0.0585	0.0585
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0019	0.0585	0.2137
Onchocerca volvulus		0.0019	0.0585	1
Plasmodium vivax	vivapain-2	0.0019	0.0585	0.2137
Brugia malayi	Cathepsin L-like precursor	0.0013	0.0186	0.0186
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0019	0.0585	0.2233
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0054	0.274	0.6887
Leishmania major	cathepsin L-like protease	0.0074	0.3978	1
Trypanosoma cruzi	cytochrome P450, putative	0.0014	0.0226	0.0569
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0054	0.274	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.3978	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0585	0.0585
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0585	0.2233
Onchocerca volvulus		0.0019	0.0585	1
Onchocerca volvulus		0.0019	0.0585	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0042	0.1969	0.1969
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0052	0.2622	0.9454
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0052	0.2622	0.275
Schistosoma mansoni	cathepsin F (C01 family)	0.0019	0.0585	0.0585
Plasmodium vivax	vivapain-2	0.0019	0.0585	0.2137
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0585	0.0585
Trypanosoma cruzi	cysteine peptidase, putative	0.0019	0.0585	0.1472
Trypanosoma cruzi	ISWI complex protein	0.0018	0.0481	0.121
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0019	0.0585	0.0585
Onchocerca volvulus	Cathepsin L homolog	0.0019	0.0585	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0014	0.0226	0.0041
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.3978	1
Echinococcus multilocularis	cysteine protease	0.0019	0.0585	0.0585
Brugia malayi	cathepsin L-like precursor	0.0013	0.0186	0.0186
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.3978	1
Brugia malayi	Cytochrome P450 family protein	0.0014	0.0226	0.0226
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0585	0.2233
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.002	0.0608	0.0608
Plasmodium falciparum	histone acetyltransferase GCN5	0.0045	0.2195	0.8013
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0104	0.583	0.583
Brugia malayi	PHD-finger family protein	0.0033	0.143	0.143
Schistosoma mansoni	cathepsin F (C01 family)	0.0013	0.0186	0.0186
Loa Loa (eye worm)	hypothetical protein	0.0045	0.2145	0.1996
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0052	0.2622	0.9454
Trypanosoma cruzi	major cysteine proteinase, putative	0.0058	0.2994	0.7525
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0585	0.2233
Schistosoma mansoni	cathepsin F (C01 family)	0.0019	0.0585	0.0585
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0104	0.583	0.5751
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0585	0.2233
Onchocerca volvulus		0.0019	0.0585	1
Loa Loa (eye worm)	PHD-finger family protein	0.0024	0.0866	0.0692
Trypanosoma cruzi	cysteine peptidase, putative	0.0074	0.3978	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0054	0.274	0.274
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0585	0.0407
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0054	0.274	0.2873
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0585	0.2233
Leishmania major	cathepsin L-like protease	0.0074	0.3978	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.3978	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0585	0.2233
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0026	0.1004	0.1004
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.002	0.0608	0.0608
Entamoeba histolytica	cysteine protease, putative	0.0019	0.0585	0.2666
Trypanosoma cruzi	cysteine peptidase, putative	0.0074	0.3978	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0585	0.0585
Loa Loa (eye worm)	hypothetical protein	0.0082	0.4478	0.4373
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0585	0.2233
Trypanosoma cruzi	cytochrome P450, putative	0.0014	0.0226	0.0569
Leishmania major	cathepsin L-like protease	0.0019	0.0585	0.0957
Entamoeba histolytica	cysteine proteinase, putative	0.0013	0.0186	0.0848
Loa Loa (eye worm)	hypothetical protein	0.0051	0.2572	0.2431
Leishmania major	cathepsin L-like protease	0.0019	0.0585	0.0957
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0054	0.274	0.6887
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0585	0.2233
Echinococcus granulosus	cathepsin l1	0.0019	0.0585	0.0614
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0054	0.274	1
Schistosoma mansoni	methyl-cpg binding protein mbd	0.002	0.0608	0.0608
Loa Loa (eye worm)	acetyltransferase	0.0171	1	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0054	0.274	0.274
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0104	0.583	0.583
Trypanosoma cruzi	cysteine peptidase, putative	0.0074	0.3978	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0054	0.274	0.2602
Loa Loa (eye worm)	cytochrome P450 family protein	0.0014	0.0226	0.0041
Echinococcus multilocularis	isocitrate dehydrogenase	0.0054	0.274	0.274
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0054	0.274	0.6887
Echinococcus granulosus	methyl CpG binding domain protein 2	0.002	0.0608	0.0637
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0585	0.2233
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0585	0.2233
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0073	0.3939	0.3939
Onchocerca volvulus		0.0019	0.0585	1
Echinococcus granulosus	fetal alzheimer antigen falz	0.0026	0.1004	0.1052
Leishmania major	cathepsin L-like protease	0.0019	0.0585	0.0957
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0054	0.274	0.274
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0585	0.2233
Leishmania major	hypothetical protein, conserved	0.0018	0.0481	0.068
Echinococcus granulosus	histone lysine methyltransferase setb	0.002	0.0608	0.0637
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0052	0.2622	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0019	0.0585	0.0614
Echinococcus multilocularis	cathepsin L cysteine protease	0.0019	0.0585	0.0585
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0585	0.2233
Echinococcus multilocularis	zinc finger protein	0.0027	0.1046	0.1046
Leishmania major	cathepsin L-like protease	0.0019	0.0585	0.0957
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0585	0.0585
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0585	0.2233
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0019	0.0585	0.0407
Brugia malayi	Cytochrome P450 family protein	0.0014	0.0226	0.0226
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0013	0.0186	0.071
Leishmania major	cysteine peptidase A (CPA)	0.0019	0.0585	0.0957
Echinococcus granulosus	cathepsin l1	0.0013	0.0186	0.0195
Loa Loa (eye worm)	hypothetical protein	0.0054	0.2709	0.2571
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.3978	1
Loa Loa (eye worm)	fibroinase	0.0019	0.0585	0.0407
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0585	0.2233
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0585	0.2233
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0104	0.583	0.6114
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0585	0.2233
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.002	0.0608	0.0608
Brugia malayi	isocitrate dehydrogenase	0.0054	0.274	0.274
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0163	0.9536	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0104	0.583	0.6114
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0052	0.2622	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0054	0.274	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0585	0.2233
Brugia malayi	Isocitrate dehydrogenase	0.0054	0.274	0.274
Brugia malayi	Bromodomain containing protein	0.0049	0.2396	0.2396
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.002	0.0608	0.0608
Echinococcus granulosus	zinc finger protein	0.0027	0.1046	0.1097
Onchocerca volvulus	Cathepsin F homolog	0.0019	0.0585	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 20.32 uM	Cytotoxicity against human Bel7402 cells after 48 hrs in the dark by MTT assay	ChEMBL.	19942325

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: CHEMBL1076993

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1118197