TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 565.499 | Formula: C24H34Cl2N10O2
H donors: 4 H acceptors: 0 LogP: 1.98 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(ccc1N1C(=NC(=NC1(C)C)N)N)c1ccc(c(c1)OC)N1C(=NC(=NC1(C)C)N)N.Cl.Cl
InChi: 1S/C24H32N10O2.2ClH/c1-23(2)31-19(25)29-21(27)33(23)15-9-7-13(11-17(15)35-5)14-8-10-16(18(12-14)36-6)34-22(28)30-20(26)32-24(34,3)4;;/h7-12H,1-6H3,(H4,25,27,29,31)(H4,26,28,30,32);2*1H
InChiKey: BUYRFXSAKRKWRP-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
Entamoeba histolytica	hypothetical protein	0.0192	0.0589	1
Entamoeba histolytica	hypothetical protein	0.0192	0.0589	1
Brugia malayi	AMP-binding enzyme family protein	0.0054	0.0085	0.0085
Mycobacterium ulcerans	acyl-CoA synthetase	0.0054	0.0085	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0312	0.1029	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0281	0.0914	0.8855
Brugia malayi	Serotonin receptor	0.0512	0.1761	0.1761
Trypanosoma cruzi	hypothetical protein, conserved	0.0464	0.1588	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0043	0.0041	0.5
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0043	0.0041	0.1442
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0044	0.0048	0.0031
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0054	0.0085	0.091
Schistosoma mansoni	hypothetical protein	0.0078	0.017	0.0153
Echinococcus granulosus	tumor protein p63	0.2175	0.786	0.7857
Leishmania major	4-coumarate:coa ligase-like protein	0.0054	0.0085	0.0279
Trypanosoma cruzi	hypothetical protein, conserved	0.0464	0.1588	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0312	0.1029	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0114	0.0302	0.0302
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0044	0.0048	0.1556
Mycobacterium tuberculosis	Conserved protein	0.0053	0.0081	0.055
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0044	0.0048	0.021
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0054	0.0085	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0034	0.0017
Trypanosoma brucei	hypothetical protein, conserved	0.0464	0.1588	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0054	0.0085	0.0279
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0281	0.0914	0.8855
Echinococcus granulosus	thioredoxin glutathione reductase	0.0124	0.034	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0034	0.0017
Schistosoma mansoni	transcription factor LCR-F1	0.0192	0.0589	0.0573
Entamoeba histolytica	hypothetical protein	0.0192	0.0589	1
Brugia malayi	hypothetical protein	0.0192	0.0589	0.0589
Schistosoma mansoni	hypothetical protein	0.0146	0.042	0.0404
Brugia malayi	Thioredoxin reductase	0.0123	0.0336	0.0336
Leishmania major	hypothetical protein, conserved	0.0464	0.1588	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0034	0.0017
Trypanosoma cruzi	2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative	0.0053	0.0081	0.0257
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.2759	1	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0034	0.0017
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0054	0.0085	0.0584
Plasmodium falciparum	glutathione reductase	0.0123	0.0336	1
Mycobacterium ulcerans	citrate (pro-3S)-lyase subunit beta	0.0053	0.0081	0.9334
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0124	0.034	0.0324
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0043	0.0041	0.0025
Mycobacterium tuberculosis	Probable citrate (pro-3S)-lyase (beta subunit) CitE (citrase) (citratase) (citritase) (citridesmolase) (citrase aldolase)	0.0053	0.0081	0.055
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0281	0.0914	0.8784
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0151	0.0438	0.0422
Echinococcus multilocularis	tumor protein p63	0.2175	0.786	0.7857
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0146	0.042	0.0404
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0054	0.0085	1
Brugia malayi	AMP-binding enzyme family protein	0.0054	0.0085	0.0085
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0123	0.0336	0.3093
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0114	0.0302	0.0285
Echinococcus granulosus	citrate lyase subunit beta protein	0.0053	0.0081	0.0064
Brugia malayi	Latrophilin receptor protein 2	0.0036	0.0017	0.0017
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0192	0.0589	0.0573
Mycobacterium ulcerans	hypothetical protein	0.0054	0.0085	1
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0043	0.0041	0.0025
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0043	0.0041	0.1442
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0044	0.0048	0.1556
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0054	0.0085	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0043	0.0041	0.0041
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0151	0.0438	0.0422
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0312	0.1029	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0054	0.0085	0.0279
Plasmodium falciparum	thioredoxin reductase	0.0123	0.0336	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0085	0.0068
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0281	0.0914	0.8855
Mycobacterium ulcerans	hypothetical protein	0.0053	0.0081	0.9334
Brugia malayi	acetyltransferase, GNAT family protein	0.0151	0.0438	0.0438
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0043	0.0041	1
Echinococcus multilocularis	microtubule associated protein 2	0.224	0.8097	0.8094
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0054	0.0085	0.0584
Mycobacterium ulcerans	acyl-CoA synthetase	0.0054	0.0085	1
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0043	0.0041	0.0154
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0043	0.0041	0.0241
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0146	0.0422	0.0406
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0281	0.0914	0.8855
Schistosoma mansoni	cellular tumor antigen P53	0.0318	0.1052	0.1037
Schistosoma mansoni	microtubule-associated protein tau	0.224	0.8097	0.8094
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0036	0.0017	0.0017
Trypanosoma cruzi	trypanothione reductase, putative	0.0123	0.0336	0.1906
Plasmodium falciparum	acyl-CoA synthetase	0.0041	0.0034	0.0002
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.2759	1	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0034	0.0017
Echinococcus granulosus	microtubule associated protein 2	0.224	0.8097	0.8094
Entamoeba histolytica	acyl-coA synthetase, putative	0.0054	0.0085	0.091
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0043	0.0041	1
Leishmania major	trypanothione reductase	0.0123	0.0336	0.1906
Brugia malayi	glutathione reductase	0.0123	0.0336	0.0336
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0043	0.0041	0.0025
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0192	0.0589	0.0573
Brugia malayi	latrophilin 2 splice variant baaae	0.0078	0.017	0.017
Leishmania major	2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative	0.0053	0.0081	0.0257
Trypanosoma cruzi	2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative	0.0053	0.0081	0.0257
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0302	0.0285
Schistosoma mansoni	thyroid hormone receptor	0.0158	0.0463	0.0447
Mycobacterium ulcerans	citrate lyase beta subunit, CitE_2	0.0053	0.0081	0.9334
Loa Loa (eye worm)	thioredoxin reductase	0.0123	0.0336	0.032
Plasmodium vivax	thioredoxin reductase, putative	0.0123	0.0336	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0043	0.0041	0.0243
Plasmodium vivax	glutathione reductase, putative	0.0123	0.0336	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0054	0.0085	0.091
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.2759	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0114	0.0302	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0085	0.0068
Mycobacterium tuberculosis	Probable reductase	0.0281	0.0914	0.8855
Plasmodium falciparum	glutathione reductase	0.0043	0.0041	0.0243
Mycobacterium ulcerans	acyl-CoA synthetase	0.0054	0.0085	1
Treponema pallidum	NADH oxidase	0.0043	0.0041	0.5
Onchocerca volvulus		0.0318	0.1052	1
Loa Loa (eye worm)	glutathione reductase	0.0123	0.0336	0.032
Toxoplasma gondii	thioredoxin reductase	0.0123	0.0336	1
Entamoeba histolytica	hypothetical protein	0.0192	0.0589	1
Trypanosoma brucei	trypanothione reductase	0.0123	0.0336	0.1906
Loa Loa (eye worm)	hypothetical protein	0.0078	0.017	0.0153
Schistosoma mansoni	serine/threonine protein kinase	0.2759	1	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0043	0.0041	0.0241
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0043	0.0041	0.5
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0044	0.0048	0.0446
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0312	0.1029	1
Trichomonas vaginalis	Citrate lyase beta chain, putative	0.0053	0.0081	1
Schistosoma mansoni	thyroid hormone receptor	0.0158	0.0463	0.0447
Mycobacterium ulcerans	citrate (pro-3S)-lyase subunit beta	0.0053	0.0081	0.9334
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0146	0.042	0.0404
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0043	0.0041	0.1442
Mycobacterium ulcerans	hypothetical protein	0.0053	0.0081	0.9334
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0041	0.0034	0.0081
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0158	0.0463	0.0447
Schistosoma mansoni	hypothetical protein	0.0192	0.0589	0.0573
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0043	0.0041	0.0243
Loa Loa (eye worm)	hypothetical protein	0.0318	0.1052	0.1037
Brugia malayi	AMP-binding enzyme family protein	0.0054	0.0085	0.0085
Loa Loa (eye worm)	acetyltransferase	0.0151	0.0438	0.0422
Echinococcus multilocularis	citrate lyase subunit beta protein	0.0053	0.0081	0.0064
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0054	0.0085	1
Plasmodium falciparum	thioredoxin reductase	0.0043	0.0041	0.0243
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0044	0.0048	0.021
Mycobacterium tuberculosis	Probable dehydrogenase	0.0281	0.0914	0.8855
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0085	0.0068

Activities

Activity type	Activity value	Assay description	Source	Reference
Delta MST (functional)	= 2.2 day	Antitrypanosomal activity was evaluated against Trypanosoma rhodesiense infections in mice,at dose 1.6mg/kg,administered subcutaneously	ChEMBL.	4067999
Delta MST (functional)	= 3 day	Antitrypanosomal activity against Trypanosoma rhodesiense infections in mice, 13 mg/kg administered subcutaneously	ChEMBL.	4067999
Delta MST (functional)	= 3.2 day	Antitrypanosomal activity was evaluated against Trypanosoma rhodesiense infections in mice,at dose 212 mg/kg,administered subcutaneously	ChEMBL.	4067999
Delta MST (functional)	= 4.9 day	Antitrypanosomal activity was evaluated against Trypanosoma rhodesiense infections in mice,at dose 53 mg/kg,administered subcutaneously	ChEMBL.	4067999
Delta MST (functional)	= 7.2 day	Antitrypanosomal activity against Trypanosoma rhodesiense infections in mice, 3.3 mg/kg administered subcutaneously	ChEMBL.	4067999
Delta MST (functional)	= 8.9 day	Anti-trypanosomal activity against Trypanosoma rhodesiense infections in mice, 26 mg/kg administered subcutaneously	ChEMBL.	4067999
Delta MST (functional)	= 11.2 day	Antitrypanosomal activity against Trypanosoma rhodesiense infections in mice, 106 mg/kg administered subcutaneously	ChEMBL.	4067999
Delta MST (functional)	= 13.5 day	Antitrypanosomal activity against Trypanosoma rhodesiense infections in mice, 6.6 mg/kg administered subcutaneously	ChEMBL.	4067999
Toxic (functional)	= 5	Antitrypanosomal activity against Trypanosoma rhodesiense infections in mice, 424 mg/kg administered subcutaneously	ChEMBL.	4067999

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: CHEMBL553604

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 1049958